Fe3P2H6O11

High-Entropy Materials HEA

MP-ID: mp-720286 · Space group: Pbcn (#60)

Materials Project API

Basic Information

Formula

Fe3P2H6O11

MP-ID

mp-720286

Elements

Sites

Density

3.2783

g/cm³

Volume

833.79

Å³

Cell a

7.0678

Cell b

10.1713

Cell c

11.5984

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbcn

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Orthorhombic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
11.57	7.6473	11.2	(0,1,1)
15.28	5.7992	38.0	(0,0,2)
17.08	5.1905	53.9	(1,1,1)
17.44	5.0857	32.9	(0,2,0)
21.53	4.1281	8.1	(1,2,0)
21.66	4.1024	12.6	(1,1,2)
22.87	3.8891	13.1	(1,2,1)
23.26	3.8236	3.8	(0,2,2)
24.63	3.6139	100.0	(0,1,3)
25.20	3.5339	48.3	(2,0,0)
27.41	3.2543	2.4	(0,3,1)
27.72	3.2177	1.0	(1,1,3)
29.60	3.0177	24.1	(2,0,2)
30.24	2.9560	14.7	(1,3,1)
30.81	2.9020	51.7	(2,2,0)
30.84	2.8996	23.4	(0,0,4)
30.91	2.8931	25.2	(2,1,2)
31.79	2.8153	13.2	(2,2,1)
33.13	2.7042	30.6	(1,3,2)
34.38	2.6084	7.4	(2,0,3)
34.56	2.5952	9.0	(2,2,2)
34.58	2.5939	4.2	(1,1,4)
35.21	2.5491	43.1	(0,3,3)
35.30	2.5428	14.0	(0,4,0)

Get direct link

Energy Properties

Formation Energy/atom

-1.31076

eV/atom

Energy/atom

-6.35801

eV/atom

Energy above Hull

0.5696

eV/atom

Uncorrected Energy

-5.7069

eV/atom

Volume/atom

9.47

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

56.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.067160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.091

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1906

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8987

J/mol·K

Ω Parameter

1.5715

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.741%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6813

smaller = more stable mixing

VEC

3.818

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.934

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8588

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabuyuo aaadwvag

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-720286

Reference Citation

The crystal structure and related material properties of Fe3P2H6O11 were obtained from the Materials Project database (MP-ID: mp-720286, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Fe3P2H6O11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.06776500
_cell_length_b   10.17133000
_cell_length_c   11.59842200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3P2H6O11
_chemical_formula_sum   'Fe12 P8 H24 O44'
_cell_volume   833.79397389
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Fe  Fe0  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe1  1  0.00000000  0.50000000  0.50000000  1.0
  Fe  Fe2  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe3  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe4  1  0.45357300  0.02754700  0.63394000  1.0
  Fe  Fe5  1  0.95357300  0.47245300  0.86606000  1.0
  Fe  Fe6  1  0.54642700  0.47245300  0.13394000  1.0
  Fe  Fe7  1  0.04642700  0.02754700  0.36606000  1.0
  Fe  Fe8  1  0.54642700  0.97245300  0.36606000  1.0
  Fe  Fe9  1  0.04642700  0.52754700  0.13394000  1.0
  Fe  Fe10  1  0.45357300  0.52754700  0.86606000  1.0
  Fe  Fe11  1  0.95357300  0.97245300  0.63394000  1.0
  P  P12  1  0.38724400  0.24000500  0.39439200  1.0
  P  P13  1  0.88724400  0.25999500  0.10560800  1.0
  P  P14  1  0.61275600  0.25999500  0.89439200  1.0
  P  P15  1  0.11275600  0.24000500  0.60560800  1.0
  P  P16  1  0.61275600  0.75999500  0.60560800  1.0
  P  P17  1  0.11275600  0.74000500  0.89439200  1.0
  P  P18  1  0.38724400  0.74000500  0.10560800  1.0
  P  P19  1  0.88724400  0.75999500  0.39439200  1.0
  H  H20  1  0.50342800  0.67954600  0.19782000  1.0
  H  H21  1  0.00342800  0.82045400  0.30218000  1.0
  H  H22  1  0.49657200  0.82045400  0.69782000  1.0
  H  H23  1  0.99657200  0.67954600  0.80218000  1.0
  H  H24  1  0.49657200  0.32045400  0.80218000  1.0
  H  H25  1  0.99657200  0.17954600  0.69782000  1.0
  H  H26  1  0.50342800  0.17954600  0.30218000  1.0
  H  H27  1  0.00342800  0.32045400  0.19782000  1.0
  H  H28  1  0.24944400  0.17583300  0.23575900  1.0
  H  H29  1  0.74944400  0.32416700  0.26424100  1.0
  H  H30  1  0.75055600  0.32416700  0.73575900  1.0
  H  H31  1  0.25055600  0.17583300  0.76424100  1.0
  H  H32  1  0.75055600  0.82416700  0.76424100  1.0
  H  H33  1  0.25055600  0.67583300  0.73575900  1.0
  H  H34  1  0.24944400  0.67583300  0.26424100  1.0
  H  H35  1  0.74944400  0.82416700  0.23575900  1.0
  H  H36  1  0.37502000  0.20802200  0.07079100  1.0
  H  H37  1  0.87502000  0.29197800  0.42920900  1.0
  H  H38  1  0.62498000  0.29197800  0.57079100  1.0
  H  H39  1  0.12498000  0.20802200  0.92920900  1.0
  H  H40  1  0.62498000  0.79197800  0.92920900  1.0
  H  H41  1  0.12498000  0.70802200  0.57079100  1.0
  H  H42  1  0.37502000  0.70802200  0.42920900  1.0
  H  H43  1  0.87502000  0.79197800  0.07079100  1.0
  O  O44  1  0.19998300  0.20611700  0.31341300  1.0
  O  O45  1  0.69998300  0.29388300  0.18658700  1.0
  O  O46  1  0.80001700  0.29388300  0.81341300  1.0
  O  O47  1  0.30001700  0.20611700  0.68658700  1.0
  O  O48  1  0.80001700  0.79388300  0.68658700  1.0
  O  O49  1  0.30001700  0.70611700  0.81341300  1.0
  O  O50  1  0.19998300  0.70611700  0.18658700  1.0
  O  O51  1  0.69998300  0.79388300  0.31341300  1.0
  O  O52  1  0.46123900  0.12780500  0.47964800  1.0
  O  O53  1  0.96123900  0.37219500  0.02035200  1.0
  O  O54  1  0.53876100  0.37219500  0.97964800  1.0
  O  O55  1  0.03876100  0.12780500  0.52035200  1.0
  O  O56  1  0.53876100  0.87219500  0.52035200  1.0
  O  O57  1  0.03876100  0.62780500  0.97964800  1.0
  O  O58  1  0.46123900  0.62780500  0.02035200  1.0
  O  O59  1  0.96123900  0.87219500  0.47964800  1.0
  O  O60  1  0.49531800  0.37209800  0.37361100  1.0
  O  O61  1  0.99531800  0.12790200  0.12638900  1.0
  O  O62  1  0.50468200  0.12790200  0.87361100  1.0
  O  O63  1  0.00468200  0.37209800  0.62638900  1.0
  O  O64  1  0.50468200  0.62790200  0.62638900  1.0
  O  O65  1  0.00468200  0.87209800  0.87361100  1.0
  O  O66  1  0.49531800  0.87209800  0.12638900  1.0
  O  O67  1  0.99531800  0.62790200  0.37361100  1.0
  O  O68  1  0.37930000  0.11862900  0.10357600  1.0
  O  O69  1  0.87930000  0.38137100  0.39642400  1.0
  O  O70  1  0.62070000  0.38137100  0.60357600  1.0
  O  O71  1  0.12070000  0.11862900  0.89642400  1.0
  O  O72  1  0.62070000  0.88137100  0.89642400  1.0
  O  O73  1  0.12070000  0.61862900  0.60357600  1.0
  O  O74  1  0.37930000  0.61862900  0.39642400  1.0
  O  O75  1  0.87930000  0.88137100  0.10357600  1.0
  O  O76  1  0.25000000  0.31543500  0.50000000  1.0
  O  O77  1  0.75000000  0.18456500  0.00000000  1.0
  O  O78  1  0.75000000  0.68456500  0.50000000  1.0
  O  O79  1  0.25000000  0.81543500  0.00000000  1.0
  O  O80  1  0.78677100  0.55015600  0.16476600  1.0
  O  O81  1  0.28677100  0.94984400  0.33523400  1.0
  O  O82  1  0.21322900  0.94984400  0.66476600  1.0
  O  O83  1  0.71322900  0.55015600  0.83523400  1.0
  O  O84  1  0.21322900  0.44984400  0.83523400  1.0
  O  O85  1  0.71322900  0.05015600  0.66476600  1.0
  O  O86  1  0.78677100  0.05015600  0.33523400  1.0
  O  O87  1  0.28677100  0.44984400  0.16476600  1.0

Get direct link