Mn7Fe(PO4)12

High-Entropy Materials HEA

MP-ID: mp-778021 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn7Fe(PO4)12

MP-ID

mp-778021

Elements

Sites

Density

3.0646

g/cm³

Volume

856.15

Å³

Cell a

8.5018

Cell b

8.5028

Cell c

11.8434

α Angle

90.00

β Angle

90.00

γ Angle

90.01

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
14.96	5.9217	18.1	(0,0,2)
16.54	5.3611	19.3	(1,-1,1)
16.54	5.3610	19.3	(1,-1,-1)
16.54	5.3608	19.4	(1,1,-1)
16.54	5.3606	19.9	(1,1,1)
20.89	4.2514	67.4	(0,2,0)
20.90	4.2509	100.0	(2,0,0)
21.06	4.2190	92.3	(1,-1,2)
21.06	4.2189	93.4	(1,-1,-2)
21.06	4.2188	94.2	(1,1,-2)
21.06	4.2187	93.0	(1,1,2)
22.22	4.0010	9.1	(2,0,-1)
22.22	4.0010	9.1	(2,0,1)
23.39	3.8026	62.5	(1,-2,0)
23.40	3.8023	60.9	(1,2,0)
24.59	3.6206	25.5	(1,-2,1)
24.59	3.6205	26.1	(1,-2,-1)
24.59	3.6204	25.2	(1,2,-1)
24.59	3.6204	27.0	(2,-1,1)
24.59	3.6203	26.9	(2,-1,-1)
24.59	3.6203	25.8	(1,2,1)
24.59	3.6201	27.3	(2,1,-1)
24.59	3.6201	27.9	(2,1,1)
24.87	3.5807	98.2	(0,1,-3)

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Energy Properties

Formation Energy/atom

-2.17826

eV/atom

Energy/atom

-7.69432

eV/atom

Energy above Hull

0.0782

eV/atom

Uncorrected Energy

-7.0045

eV/atom

Volume/atom

12.59

Å³

c/a Ratio

1.3931

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

22.5458

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.026330

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.706

Element Family

Metalloid-Nonmetal

Solute Fraction

0.294

Interstitial Fraction

0.176

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8481

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0508

J/mol·K

Ω Parameter

0.5912

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.220%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6993

smaller = more stable mixing

VEC

4.544

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.311

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6118

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedtzc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778021

Reference Citation

The crystal structure and related material properties of Mn7Fe(PO4)12 were obtained from the Materials Project database (MP-ID: mp-778021, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Mn7Fe(PO4)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.50179100
_cell_length_b   8.50277504
_cell_length_c   11.84341101
_cell_angle_alpha   90.00256391
_cell_angle_beta   90.00116590
_cell_angle_gamma   90.00558620
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn7Fe(PO4)12
_chemical_formula_sum   'Mn7 Fe1 P12 O48'
_cell_volume   856.14615824
_cell_formula_units_Z   1
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  0.96505000  0.24997700  0.38270000  1.0
  Mn  Mn1  1  0.53509500  0.25062900  0.61797600  1.0
  Mn  Mn2  1  0.03542100  0.24980000  0.88239400  1.0
  Mn  Mn3  1  0.46451400  0.24997500  0.11734800  1.0
  Mn  Mn4  1  0.53579400  0.75047600  0.88214200  1.0
  Mn  Mn5  1  0.96459200  0.75017100  0.11752200  1.0
  Mn  Mn6  1  0.03604200  0.74928700  0.61781300  1.0
  Fe  Fe7  1  0.46342800  0.74991900  0.38156200  1.0
  P  P8  1  0.24969300  0.03877200  0.50092400  1.0
  P  P9  1  0.75004600  0.46299700  0.99990800  1.0
  P  P10  1  0.24998600  0.53723100  0.00001200  1.0
  P  P11  1  0.75167600  0.96371900  0.50027000  1.0
  P  P12  1  0.39190700  0.10700400  0.85451600  1.0
  P  P13  1  0.10792900  0.10688500  0.14540800  1.0
  P  P14  1  0.60802300  0.39114300  0.35430400  1.0
  P  P15  1  0.89218400  0.39280800  0.64560500  1.0
  P  P16  1  0.10655000  0.60719100  0.35359800  1.0
  P  P17  1  0.39148000  0.60592700  0.64645600  1.0
  P  P18  1  0.60808900  0.89355900  0.14400500  1.0
  P  P19  1  0.89204300  0.89301300  0.85445400  1.0
  O  O20  1  0.64088800  0.05894400  0.57659700  1.0
  O  O21  1  0.85991800  0.06033500  0.42326200  1.0
  O  O22  1  0.90076500  0.07443000  0.84091100  1.0
  O  O23  1  0.60097300  0.07518900  0.15781400  1.0
  O  O24  1  0.15864600  0.14876400  0.41949100  1.0
  O  O25  1  0.34016800  0.14742900  0.58284700  1.0
  O  O26  1  0.43784500  0.15900900  0.97320000  1.0
  O  O27  1  0.06162700  0.15899300  0.02682300  1.0
  O  O28  1  0.22273200  0.15332700  0.82343100  1.0
  O  O29  1  0.27714200  0.15334300  0.17641200  1.0
  O  O30  1  0.51403200  0.17906600  0.77257400  1.0
  O  O31  1  0.98657200  0.17880600  0.22772700  1.0
  O  O32  1  0.01410300  0.32115000  0.72780100  1.0
  O  O33  1  0.48574500  0.31835200  0.27287500  1.0
  O  O34  1  0.77791900  0.34482300  0.32315700  1.0
  O  O35  1  0.72308000  0.34630600  0.67680300  1.0
  O  O36  1  0.56232000  0.33994200  0.47332700  1.0
  O  O37  1  0.93809000  0.34088600  0.52690500  1.0
  O  O38  1  0.84062900  0.35343100  0.91857700  1.0
  O  O39  1  0.65926800  0.35379100  0.08142300  1.0
  O  O40  1  0.09800900  0.42547300  0.34100500  1.0
  O  O41  1  0.40007500  0.42449100  0.66013000  1.0
  O  O42  1  0.14060000  0.44116300  0.92351200  1.0
  O  O43  1  0.35945400  0.44126800  0.07655000  1.0
  O  O44  1  0.64061300  0.55888600  0.92344500  1.0
  O  O45  1  0.85950000  0.55887100  0.07630200  1.0
  O  O46  1  0.60348900  0.57026400  0.34020900  1.0
  O  O47  1  0.90071800  0.57428000  0.65858800  1.0
  O  O48  1  0.34059200  0.64685200  0.91867300  1.0
  O  O49  1  0.15921700  0.64618100  0.08161500  1.0
  O  O50  1  0.06181100  0.65918400  0.47305300  1.0
  O  O51  1  0.43798100  0.65764000  0.52950900  1.0
  O  O52  1  0.22222300  0.65324000  0.67760900  1.0
  O  O53  1  0.27329700  0.65210200  0.32195800  1.0
  O  O54  1  0.51390700  0.67825800  0.72856300  1.0
  O  O55  1  0.98370000  0.67982300  0.27241000  1.0
  O  O56  1  0.01405900  0.82102300  0.77234300  1.0
  O  O57  1  0.48732300  0.82207200  0.22403200  1.0
  O  O58  1  0.72301700  0.84651800  0.82306600  1.0
  O  O59  1  0.77728000  0.84692900  0.17610700  1.0
  O  O60  1  0.56278600  0.84129800  0.02518400  1.0
  O  O61  1  0.93821200  0.84096700  0.97298100  1.0
  O  O62  1  0.66271200  0.85474400  0.42016700  1.0
  O  O63  1  0.84149200  0.85419900  0.58215300  1.0
  O  O64  1  0.09919400  0.92569600  0.15870700  1.0
  O  O65  1  0.40082700  0.92572400  0.84087100  1.0
  O  O66  1  0.14030300  0.94159000  0.57706900  1.0
  O  O67  1  0.35559100  0.94446400  0.42331400  1.0

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