Mn7Co(PO4)12

High-Entropy Materials HEA

MP-ID: mp-758047 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn7Co(PO4)12

MP-ID

mp-758047

Elements

Sites

Density

3.1369

g/cm³

Volume

838.06

Å³

Cell a

8.4496

Cell b

8.4361

Cell c

11.7570

α Angle

90.03

β Angle

89.99

γ Angle

90.07

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
15.07	5.8785	16.3	(0,0,2)
16.64	5.3268	19.9	(1,-1,1)
16.65	5.3246	17.4	(1,-1,-1)
16.66	5.3209	19.5	(1,1,-1)
16.66	5.3198	17.8	(1,1,1)
21.03	4.2248	65.1	(2,0,0)
21.06	4.2181	100.0	(0,2,0)
21.20	4.1911	94.1	(1,-1,2)
21.21	4.1889	94.2	(1,-1,-2)
21.22	4.1879	94.1	(1,1,-2)
21.22	4.1869	94.4	(1,1,2)
22.39	3.9709	9.0	(0,2,-1)
22.40	3.9696	7.8	(0,2,1)
23.54	3.7795	60.2	(2,-1,0)
23.56	3.7756	56.4	(2,1,0)
24.74	3.5986	23.2	(2,-1,1)
24.75	3.5977	24.7	(2,-1,-1)
24.76	3.5956	24.8	(1,-2,1)
24.77	3.5949	24.3	(2,1,-1)
24.77	3.5948	22.8	(2,1,1)
24.77	3.5944	26.4	(1,-2,-1)
24.79	3.5921	27.1	(1,2,-1)
24.79	3.5913	25.6	(1,2,1)
25.05	3.5555	94.4	(1,0,3)

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Energy Properties

Formation Energy/atom

-2.15047

eV/atom

Energy/atom

-7.64687

eV/atom

Energy above Hull

0.0856

eV/atom

Uncorrected Energy

-6.9661

eV/atom

Volume/atom

12.32

Å³

c/a Ratio

1.3914

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

25.9975

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.031020

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

0.6916

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.191%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6981

smaller = more stable mixing

VEC

4.559

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.825

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6118

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedywc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758047

Reference Citation

The crystal structure and related material properties of Mn7Co(PO4)12 were obtained from the Materials Project database (MP-ID: mp-758047, 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_Mn7Co(PO4)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.44959473
_cell_length_b   8.43612201
_cell_length_c   11.75698146
_cell_angle_alpha   90.03045143
_cell_angle_beta   89.98921303
_cell_angle_gamma   90.07278485
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn7Co(PO4)12
_chemical_formula_sum   'Mn7 Co1 P12 O48'
_cell_volume   838.05813437
_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  0.24984400  0.96584800  0.61816500  1.0
  Mn  Mn1  1  0.25070500  0.53449500  0.38083800  1.0
  Mn  Mn2  1  0.24964100  0.03463800  0.11836300  1.0
  Mn  Mn3  1  0.25015300  0.46528500  0.88242600  1.0
  Mn  Mn4  1  0.75056500  0.53449700  0.11843700  1.0
  Mn  Mn5  1  0.75011000  0.96564900  0.88231400  1.0
  Mn  Mn6  1  0.74923500  0.03478200  0.38165300  1.0
  Co  Co7  1  0.74876400  0.46481400  0.61761000  1.0
  P  P8  1  0.03578200  0.25029400  0.49915800  1.0
  P  P9  1  0.10611800  0.39145300  0.14542700  1.0
  P  P10  1  0.10595300  0.10867900  0.85480800  1.0
  P  P11  1  0.39351300  0.60770900  0.64495800  1.0
  P  P12  1  0.39365800  0.89165900  0.35457300  1.0
  P  P13  1  0.46360800  0.75003000  0.00032600  1.0
  P  P14  1  0.53637600  0.25008300  0.99987400  1.0
  P  P15  1  0.60665000  0.39102800  0.35552300  1.0
  P  P16  1  0.60745800  0.10819000  0.64534400  1.0
  P  P17  1  0.89328300  0.60915300  0.85417900  1.0
  P  P18  1  0.89358200  0.89165500  0.14571800  1.0
  P  P19  1  0.96355400  0.74878400  0.49970600  1.0
  O  O20  1  0.06126000  0.64193300  0.42197600  1.0
  O  O21  1  0.05929600  0.85777900  0.57810500  1.0
  O  O22  1  0.07552500  0.90074600  0.16003800  1.0
  O  O23  1  0.07537800  0.59966400  0.84050600  1.0
  O  O24  1  0.14763800  0.15999700  0.57990300  1.0
  O  O25  1  0.14456900  0.34231500  0.41722800  1.0
  O  O26  1  0.15825700  0.43875800  0.02624000  1.0
  O  O27  1  0.15856100  0.06058400  0.97360000  1.0
  O  O28  1  0.15098300  0.22087800  0.17614200  1.0
  O  O29  1  0.15089800  0.27941100  0.82416400  1.0
  O  O30  1  0.18030700  0.51413500  0.22715900  1.0
  O  O31  1  0.17860300  0.98669500  0.77187200  1.0
  O  O32  1  0.32058300  0.01404900  0.27244800  1.0
  O  O33  1  0.31941800  0.48626400  0.72730500  1.0
  O  O34  1  0.34873000  0.77835600  0.67631100  1.0
  O  O35  1  0.34955000  0.72078600  0.32358100  1.0
  O  O36  1  0.34049000  0.56141000  0.52607500  1.0
  O  O37  1  0.34059400  0.93858700  0.47371400  1.0
  O  O38  1  0.35395700  0.84153400  0.08183400  1.0
  O  O39  1  0.35423300  0.65845700  0.91840300  1.0
  O  O40  1  0.42592900  0.09791000  0.66053600  1.0
  O  O41  1  0.42449200  0.39937400  0.34131000  1.0
  O  O42  1  0.43974200  0.14145700  0.07760300  1.0
  O  O43  1  0.43971700  0.35880800  0.92230400  1.0
  O  O44  1  0.56048400  0.64145600  0.07775300  1.0
  O  O45  1  0.56024700  0.85875300  0.92252500  1.0
  O  O46  1  0.57744100  0.59817800  0.66031700  1.0
  O  O47  1  0.57563200  0.90020500  0.34125400  1.0
  O  O48  1  0.64643500  0.34137500  0.08141800  1.0
  O  O49  1  0.64529500  0.15838300  0.91794400  1.0
  O  O50  1  0.65956600  0.06116300  0.52629700  1.0
  O  O51  1  0.65932900  0.44054600  0.47396400  1.0
  O  O52  1  0.65107900  0.22059600  0.32387200  1.0
  O  O53  1  0.65140600  0.28079000  0.67708900  1.0
  O  O54  1  0.67762400  0.51389600  0.27222200  1.0
  O  O55  1  0.68165700  0.98582700  0.72726300  1.0
  O  O56  1  0.81983200  0.01386000  0.22778000  1.0
  O  O57  1  0.82100300  0.48552600  0.77070000  1.0
  O  O58  1  0.84935000  0.72066200  0.17649500  1.0
  O  O59  1  0.85000300  0.78016200  0.82445100  1.0
  O  O60  1  0.84124100  0.56115200  0.97318700  1.0
  O  O61  1  0.84109100  0.93916600  0.02676100  1.0
  O  O62  1  0.85098400  0.65833300  0.58169300  1.0
  O  O63  1  0.85492500  0.84106000  0.41806200  1.0
  O  O64  1  0.92393600  0.09998300  0.84081400  1.0
  O  O65  1  0.92410200  0.39990700  0.15963400  1.0
  O  O66  1  0.93994700  0.14058600  0.42173200  1.0
  O  O67  1  0.94013100  0.35981800  0.57902100  1.0

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