MnFeCo(PO4)3

High-Entropy Materials HEA

MP-ID: mp-1176578 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

MnFeCo(PO4)3

MP-ID

mp-1176578

Elements

Sites

Density

3.4838

g/cm³

Volume

866.80

Å³

Cell a

5.9943

Cell b

9.8612

Cell c

14.6640

α Angle

89.74

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Monoclinic 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
8.97	9.8611	1.1	(0,1,0)
17.99	4.9305	93.9	(0,2,0)
20.24	4.3873	60.6	(0,1,3)
20.31	4.3716	61.5	(0,1,-3)
23.36	3.8079	26.7	(1,2,0)
23.48	3.7882	2.4	(1,0,3)
25.15	3.5404	54.8	(1,1,3)
25.21	3.5321	55.2	(1,1,-3)
25.60	3.4791	10.6	(0,2,3)
25.72	3.4635	10.7	(0,2,-3)
29.69	3.0090	15.6	(1,2,3)
29.79	2.9989	14.3	(1,2,-3)
29.81	2.9972	100.0	(2,0,0)
32.76	2.7333	10.0	(0,3,3)
32.91	2.7220	10.3	(0,3,-3)
35.04	2.5611	4.3	(2,2,0)
36.12	2.4870	56.7	(1,3,3)
36.25	2.4784	54.7	(1,3,-3)
36.30	2.4748	20.9	(2,1,3)
36.34	2.4720	21.1	(2,1,-3)
37.89	2.3747	10.9	(0,1,6)
37.97	2.3697	10.5	(0,1,-6)
39.53	2.2800	10.1	(1,4,0)
39.69	2.2708	6.1	(2,2,3)

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Energy Properties

Formation Energy/atom

-2.24235

eV/atom

Energy/atom

-7.81943

eV/atom

Energy above Hull

0.0630

eV/atom

Uncorrected Energy

-7.0524

eV/atom

Volume/atom

12.04

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

46.0536

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.053130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0507

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7352

J/mol·K

Ω Parameter

1.2523

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.955%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7061

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.599

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6528

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedvqc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1176578

Reference Citation

The crystal structure and related material properties of MnFeCo(PO4)3 were obtained from the Materials Project database (MP-ID: mp-1176578, 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…

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Raw CIF Data

# generated using pymatgen
data_MnFeCo(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99434300
_cell_length_b   9.86114600
_cell_length_c   14.66399484
_cell_angle_alpha   89.74184763
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFeCo(PO4)3
_chemical_formula_sum   'Mn4 Fe4 Co4 P12 O48'
_cell_volume   866.79594261
_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
  Mn  Mn0  1  0.00000000  0.21256000  0.47699000  1.0
  Mn  Mn1  1  0.00000000  0.21187900  0.14487100  1.0
  Mn  Mn2  1  0.50000000  0.28353700  0.97739100  1.0
  Mn  Mn3  1  0.50000000  0.28492100  0.30936800  1.0
  Fe  Fe4  1  0.00000000  0.22441800  0.81787500  1.0
  Fe  Fe5  1  0.50000000  0.28102600  0.65061900  1.0
  Fe  Fe6  1  0.00000000  0.72660100  0.34718600  1.0
  Fe  Fe7  1  0.00000000  0.72747700  0.01249200  1.0
  Co  Co8  1  0.00000000  0.72910200  0.67680600  1.0
  Co  Co9  1  0.50000000  0.77467600  0.51393500  1.0
  Co  Co10  1  0.50000000  0.77216300  0.84294500  1.0
  Co  Co11  1  0.50000000  0.77189400  0.17787500  1.0
  P  P12  1  0.50000000  0.09949700  0.80439800  1.0
  P  P13  1  0.50000000  0.09702500  0.47165300  1.0
  P  P14  1  0.50000000  0.09660100  0.13782300  1.0
  P  P15  1  0.00000000  0.40094500  0.97109700  1.0
  P  P16  1  0.00000000  0.39998400  0.30327100  1.0
  P  P17  1  0.00000000  0.40460800  0.63685700  1.0
  P  P18  1  0.50000000  0.60215200  0.69956000  1.0
  P  P19  1  0.50000000  0.60048100  0.36282000  1.0
  P  P20  1  0.50000000  0.59893300  0.02783300  1.0
  P  P21  1  0.00000000  0.89870200  0.86220300  1.0
  P  P22  1  0.00000000  0.90244000  0.53202300  1.0
  P  P23  1  0.00000000  0.90075200  0.19803700  1.0
  O  O24  1  0.00000000  0.05570200  0.55323700  1.0
  O  O25  1  0.00000000  0.05412100  0.21927900  1.0
  O  O26  1  0.00000000  0.05159800  0.87981600  1.0
  O  O27  1  0.50000000  0.12104200  0.90844400  1.0
  O  O28  1  0.50000000  0.11988600  0.24132500  1.0
  O  O29  1  0.50000000  0.12217500  0.57434300  1.0
  O  O30  1  0.29846800  0.16570800  0.42194700  1.0
  O  O31  1  0.70153200  0.16570800  0.42194700  1.0
  O  O32  1  0.29871400  0.16565300  0.08822000  1.0
  O  O33  1  0.70128600  0.16565300  0.08822000  1.0
  O  O34  1  0.70030100  0.17197700  0.75566300  1.0
  O  O35  1  0.29969900  0.17197700  0.75566300  1.0
  O  O36  1  0.80152900  0.32720300  0.92096500  1.0
  O  O37  1  0.19847100  0.32720300  0.92096500  1.0
  O  O38  1  0.79546700  0.33564600  0.58990200  1.0
  O  O39  1  0.20453300  0.33564600  0.58990200  1.0
  O  O40  1  0.79903600  0.32838700  0.25468400  1.0
  O  O41  1  0.20096400  0.32838700  0.25468400  1.0
  O  O42  1  0.00000000  0.38070300  0.74039300  1.0
  O  O43  1  0.00000000  0.37632000  0.40718300  1.0
  O  O44  1  0.00000000  0.37580800  0.07427600  1.0
  O  O45  1  0.50000000  0.44958600  0.71748100  1.0
  O  O46  1  0.50000000  0.44694800  0.38118800  1.0
  O  O47  1  0.50000000  0.44531300  0.04911800  1.0
  O  O48  1  0.00000000  0.56003700  0.61904200  1.0
  O  O49  1  0.00000000  0.55224500  0.95156600  1.0
  O  O50  1  0.00000000  0.55266600  0.28479000  1.0
  O  O51  1  0.50000000  0.62079800  0.92410200  1.0
  O  O52  1  0.50000000  0.62908300  0.59540200  1.0
  O  O53  1  0.50000000  0.62536300  0.25839200  1.0
  O  O54  1  0.29856300  0.67238800  0.74856400  1.0
  O  O55  1  0.70143700  0.67238800  0.74856400  1.0
  O  O56  1  0.29768000  0.67096600  0.41090400  1.0
  O  O57  1  0.70232000  0.67096600  0.41090400  1.0
  O  O58  1  0.29812200  0.67013500  0.07654000  1.0
  O  O59  1  0.70187800  0.67013500  0.07654000  1.0
  O  O60  1  0.79856600  0.83133600  0.58153700  1.0
  O  O61  1  0.20143400  0.83133600  0.58153700  1.0
  O  O62  1  0.79990600  0.82779400  0.91249000  1.0
  O  O63  1  0.20009400  0.82779400  0.91249000  1.0
  O  O64  1  0.79964700  0.82935000  0.24757200  1.0
  O  O65  1  0.20035300  0.82935000  0.24757200  1.0
  O  O66  1  0.00000000  0.87527100  0.75853900  1.0
  O  O67  1  0.00000000  0.88050200  0.42898900  1.0
  O  O68  1  0.00000000  0.88000500  0.09482400  1.0
  O  O69  1  0.50000000  0.94172700  0.12111800  1.0
  O  O70  1  0.50000000  0.94176400  0.45407700  1.0
  O  O71  1  0.50000000  0.94558700  0.78783900  1.0

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