Fe3(PO4)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1101556 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Fe3(PO4)4

MP-ID

mp-1101556

Elements

Sites

Density

2.9049

g/cm³

Volume

938.76

Å³

Cell a

13.4354

Cell b

7.8394

Cell c

8.9412

α Angle

91.12

β Angle

85.70

γ Angle

91.05

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Triclinic 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
9.92	8.9145	5.6	(0,0,1)
11.29	7.8368	4.3	(0,1,0)
11.51	7.6910	4.0	(1,0,1)
12.33	7.1783	30.9	(1,0,-1)
12.99	6.8149	2.2	(1,-1,0)
13.19	6.7148	23.9	(1,1,0)
14.92	5.9396	4.2	(0,1,-1)
15.19	5.8334	13.3	(0,1,1)
15.94	5.5603	81.4	(1,-1,1)
15.95	5.5578	11.9	(2,0,1)
16.35	5.4207	100.0	(1,1,1)
16.70	5.3080	2.1	(1,1,-1)
16.80	5.2788	2.3	(1,-1,-1)
17.14	5.1725	2.1	(2,0,-1)
17.27	5.1348	9.4	(2,-1,0)
19.34	4.5889	2.0	(2,-1,1)
19.88	4.4652	50.3	(3,0,0)
19.92	4.4573	4.9	(0,0,2)
20.52	4.3272	4.1	(1,0,2)
20.55	4.3221	2.5	(2,-1,-1)
20.60	4.3119	1.3	(2,1,-1)
21.48	4.1377	94.9	(1,0,-2)
21.58	4.1174	2.3	(3,0,1)
22.69	3.9184	2.2	(0,2,0)

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Energy Properties

Formation Energy/atom

-2.08815

eV/atom

Energy/atom

-7.57681

eV/atom

Energy above Hull

0.1460

eV/atom

Uncorrected Energy

-6.8046

eV/atom

Volume/atom

13.61

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.5029

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.003730

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.696

Element Family

Metalloid-Nonmetal

Solute Fraction

0.304

Interstitial Fraction

0.174

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8223

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8370

J/mol·K

Ω Parameter

0.6366

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.311%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6536

smaller = more stable mixing

VEC

4.696

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.539

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7485

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.519

Family

Interstitial Alloy

Matrix Element

O · 0.696

Related Tasks

Related computation task IDs (1)

aaadwsks

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1101556

Reference Citation

The crystal structure and related material properties of Fe3(PO4)4 were obtained from the Materials Project database (MP-ID: mp-1101556, 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

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Raw CIF Data

# generated using pymatgen
data_Fe3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.43536890
_cell_length_b   7.83940863
_cell_length_c   8.94117215
_cell_angle_alpha   91.11779090
_cell_angle_beta   85.69808275
_cell_angle_gamma   91.05369104
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3(PO4)4
_chemical_formula_sum   'Fe9 P12 O48'
_cell_volume   938.76482617
_cell_formula_units_Z   3
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  0.16792400  0.13284000  0.42070800  1.0
  Fe  Fe1  1  0.83807600  0.02912600  0.17051000  1.0
  Fe  Fe2  1  0.83049700  0.63416100  0.08169200  1.0
  Fe  Fe3  1  0.17280500  0.00344900  0.83853000  1.0
  Fe  Fe4  1  0.83008100  0.49365000  0.65890800  1.0
  Fe  Fe5  1  0.16003700  0.53100500  0.32494500  1.0
  Fe  Fe6  1  0.49911200  0.86619600  0.91311700  1.0
  Fe  Fe7  1  0.49754400  0.99454400  0.49307500  1.0
  Fe  Fe8  1  0.50660300  0.46739100  0.00789500  1.0
  P  P9  1  0.61077600  0.79313800  0.19260500  1.0
  P  P10  1  0.38771300  0.19496100  0.80187000  1.0
  P  P11  1  0.05719700  0.31354600  0.64013000  1.0
  P  P12  1  0.27928100  0.70010800  0.02274000  1.0
  P  P13  1  0.28024200  0.80402200  0.53075900  1.0
  P  P14  1  0.05810700  0.20317900  0.13853700  1.0
  P  P15  1  0.94296600  0.70532500  0.36227200  1.0
  P  P16  1  0.94164300  0.81408500  0.85804400  1.0
  P  P17  1  0.72155800  0.19160900  0.47476100  1.0
  P  P18  1  0.72238300  0.29629700  0.96678800  1.0
  P  P19  1  0.60951900  0.68658300  0.69276100  1.0
  P  P20  1  0.38748600  0.29966500  0.30903200  1.0
  O  O21  1  0.27135000  0.29465400  0.34303900  1.0
  O  O22  1  0.43451100  0.42205000  0.42461000  1.0
  O  O23  1  0.72865500  0.79455400  0.16137700  1.0
  O  O24  1  0.41783700  0.14391400  0.63735500  1.0
  O  O25  1  0.05530700  0.81893000  0.82262200  1.0
  O  O26  1  0.39571900  0.70431300  0.98909800  1.0
  O  O27  1  0.91089700  0.85880600  0.02708500  1.0
  O  O28  1  0.75056000  0.35595000  0.80621300  1.0
  O  O29  1  0.55925000  0.86552100  0.68905200  1.0
  O  O30  1  0.43619500  0.12724000  0.33180000  1.0
  O  O31  1  0.08573000  0.13925400  0.97732600  1.0
  O  O32  1  0.60820100  0.17650300  0.51774600  1.0
  O  O33  1  0.43053800  0.37356400  0.83806800  1.0
  O  O34  1  0.94299600  0.31690500  0.67088400  1.0
  O  O35  1  0.74491500  0.13364500  0.31177400  1.0
  O  O36  1  0.39518900  0.80804900  0.50510200  1.0
  O  O37  1  0.24884000  0.85292100  0.69532700  1.0
  O  O38  1  0.10126300  0.38459500  0.16508300  1.0
  O  O39  1  0.09873500  0.07867300  0.25136700  1.0
  O  O40  1  0.76798800  0.36941300  0.49703900  1.0
  O  O41  1  0.94266300  0.20368400  0.16317700  1.0
  O  O42  1  0.57689600  0.63892600  0.85888300  1.0
  O  O43  1  0.75664000  0.06081900  0.59108000  1.0
  O  O44  1  0.09083700  0.36057000  0.47426500  1.0
  O  O45  1  0.23103900  0.57620400  0.91017100  1.0
  O  O46  1  0.90247800  0.57872800  0.24497700  1.0
  O  O47  1  0.08576900  0.44080100  0.76312400  1.0
  O  O48  1  0.60679200  0.29142300  0.99160200  1.0
  O  O49  1  0.56694400  0.61299600  0.16554200  1.0
  O  O50  1  0.91411200  0.64115600  0.52193800  1.0
  O  O51  1  0.10677100  0.13384000  0.64427000  1.0
  O  O52  1  0.58551900  0.85798000  0.35336800  1.0
  O  O53  1  0.57179500  0.91911400  0.07987400  1.0
  O  O54  1  0.25844800  0.63459000  0.18210800  1.0
  O  O55  1  0.76165700  0.42883700  0.07952500  1.0
  O  O56  1  0.23264000  0.87443200  0.00133800  1.0
  O  O57  1  0.88834200  0.63380900  0.85054800  1.0
  O  O58  1  0.05903200  0.70535500  0.34081800  1.0
  O  O59  1  0.91038400  0.94163000  0.74323800  1.0
  O  O60  1  0.57978200  0.55952700  0.57025900  1.0
  O  O61  1  0.27272500  0.19158200  0.82755300  1.0
  O  O62  1  0.42921200  0.06614000  0.90849900  1.0
  O  O63  1  0.90221700  0.88509000  0.33806000  1.0
  O  O64  1  0.76698800  0.12203000  0.99815000  1.0
  O  O65  1  0.23798400  0.62542800  0.49219000  1.0
  O  O66  1  0.72360100  0.68560500  0.66209600  1.0
  O  O67  1  0.23908800  0.93385300  0.42477500  1.0
  O  O68  1  0.40765900  0.36415500  0.14955200  1.0

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