Mn7Sb(PO4)12

High-Entropy Materials HEA

MP-ID: mp-776832 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn7Sb(PO4)12

MP-ID

mp-776832

Elements

Sites

Density

3.2117

g/cm³

Volume

851.02

Å³

Cell a

8.4872

Cell b

8.4799

Cell c

11.8246

α Angle

90.04

β Angle

89.98

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
7.48	11.8246	13.8	(0,0,1)
10.42	8.4872	6.7	(1,0,0)
10.43	8.4799	6.8	(0,1,0)
12.84	6.8963	4.8	(1,0,1)
12.84	6.8938	3.7	(1,0,-1)
12.84	6.8932	4.4	(0,1,-1)
12.85	6.8889	4.0	(0,1,1)
14.77	5.9994	3.6	(1,-1,0)
14.77	5.9982	3.3	(1,1,0)
14.98	5.9123	17.2	(0,0,2)
16.56	5.3517	26.9	(1,-1,1)
16.57	5.3497	28.8	(1,1,-1)
16.57	5.3489	10.5	(1,1,1)
16.57	5.3486	10.7	(1,-1,-1)
18.28	4.8521	2.7	(1,0,2)
18.29	4.8514	2.1	(0,1,-2)
18.29	4.8504	2.0	(1,0,-2)
18.30	4.8484	2.5	(0,1,2)
20.93	4.2436	71.9	(2,0,0)
20.95	4.2399	100.0	(0,2,0)
21.09	4.2126	93.2	(1,-1,2)
21.10	4.2111	94.7	(1,1,-2)
21.10	4.2103	97.0	(1,1,2)
21.11	4.2096	95.5	(1,-1,-2)

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Energy Properties

Formation Energy/atom

-2.22297

eV/atom

Energy/atom

-7.67519

eV/atom

Energy above Hull

0.0583

eV/atom

Uncorrected Energy

-7.0186

eV/atom

Volume/atom

12.52

Å³

c/a Ratio

1.3932

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

22.0235

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.025880

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

0.5999

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.898%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6944

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.107

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6118

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaefgbn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776832

Reference Citation

The crystal structure and related material properties of Mn7Sb(PO4)12 were obtained from the Materials Project database (MP-ID: mp-776832, 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_Mn7Sb(PO4)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.48723520
_cell_length_b   8.47984749
_cell_length_c   11.82462584
_cell_angle_alpha   90.03725513
_cell_angle_beta   89.97815392
_cell_angle_gamma   90.01172787
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn7Sb(PO4)12
_chemical_formula_sum   'Mn7 Sb1 P12 O48'
_cell_volume   851.02350287
_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  0.25025000  0.96524500  0.61799900  1.0
  Mn  Mn1  1  0.25005400  0.53515100  0.38194300  1.0
  Mn  Mn2  1  0.24970500  0.03506800  0.11746900  1.0
  Mn  Mn3  1  0.24974600  0.46577500  0.88165600  1.0
  Mn  Mn4  1  0.75048000  0.53571700  0.11797800  1.0
  Mn  Mn5  1  0.75045500  0.96430500  0.88221600  1.0
  Mn  Mn6  1  0.74953900  0.03359300  0.38118800  1.0
  Sb  Sb7  1  0.74960800  0.46662400  0.62068900  1.0
  P  P8  1  0.04173700  0.24677300  0.49797100  1.0
  P  P9  1  0.46363400  0.74998500  0.99996600  1.0
  P  P10  1  0.53707100  0.25041200  0.99982600  1.0
  P  P11  1  0.96565600  0.75458800  0.49810100  1.0
  P  P12  1  0.10714200  0.39139300  0.14498700  1.0
  P  P13  1  0.10715100  0.10855400  0.85466900  1.0
  P  P14  1  0.38678400  0.60912300  0.64604800  1.0
  P  P15  1  0.39270200  0.89165700  0.35480400  1.0
  P  P16  1  0.60517700  0.10088000  0.64596500  1.0
  P  P17  1  0.60393400  0.39051400  0.34947900  1.0
  P  P18  1  0.89655500  0.60949100  0.85867900  1.0
  P  P19  1  0.89293400  0.89185200  0.14519700  1.0
  O  O20  1  0.05975800  0.64121200  0.42344700  1.0
  O  O21  1  0.06151000  0.86241900  0.57527000  1.0
  O  O22  1  0.07449300  0.90146800  0.15877400  1.0
  O  O23  1  0.07650900  0.60181700  0.84420400  1.0
  O  O24  1  0.14895500  0.15745700  0.58019900  1.0
  O  O25  1  0.14797700  0.34006400  0.41696900  1.0
  O  O26  1  0.15974900  0.43808800  0.02676600  1.0
  O  O27  1  0.15956800  0.06201800  0.97332700  1.0
  O  O28  1  0.15341400  0.22212000  0.17623400  1.0
  O  O29  1  0.15279000  0.27822500  0.82429400  1.0
  O  O30  1  0.17742900  0.51436200  0.22788000  1.0
  O  O31  1  0.17844200  0.98692600  0.77213900  1.0
  O  O32  1  0.32110100  0.01305400  0.27179700  1.0
  O  O33  1  0.31727500  0.48628900  0.72763900  1.0
  O  O34  1  0.34162900  0.77861100  0.67654400  1.0
  O  O35  1  0.34705200  0.72197400  0.32361500  1.0
  O  O36  1  0.34002900  0.56150600  0.52629800  1.0
  O  O37  1  0.34125600  0.93808900  0.47356100  1.0
  O  O38  1  0.35306000  0.84054900  0.08110700  1.0
  O  O39  1  0.35481400  0.65833000  0.91899700  1.0
  O  O40  1  0.42467500  0.09643100  0.65846000  1.0
  O  O41  1  0.42306600  0.39977400  0.33881700  1.0
  O  O42  1  0.44085000  0.14079300  0.07657600  1.0
  O  O43  1  0.44048500  0.35877000  0.92319000  1.0
  O  O44  1  0.55975900  0.64059900  0.07655900  1.0
  O  O45  1  0.55999300  0.85928100  0.92339300  1.0
  O  O46  1  0.57044700  0.60548600  0.65884100  1.0
  O  O47  1  0.57437300  0.90092600  0.34102500  1.0
  O  O48  1  0.64687600  0.34135900  0.08079700  1.0
  O  O49  1  0.64675800  0.15789600  0.91893700  1.0
  O  O50  1  0.66022300  0.06315800  0.52659900  1.0
  O  O51  1  0.65709100  0.43941100  0.46931700  1.0
  O  O52  1  0.65251600  0.22112000  0.32234400  1.0
  O  O53  1  0.65023700  0.27267300  0.67993200  1.0
  O  O54  1  0.67905900  0.51290600  0.27011700  1.0
  O  O55  1  0.67993000  0.98229300  0.72841300  1.0
  O  O56  1  0.82057300  0.01359400  0.22756100  1.0
  O  O57  1  0.82101800  0.48391000  0.77841200  1.0
  O  O58  1  0.84628300  0.72262500  0.17655400  1.0
  O  O59  1  0.84647100  0.77686200  0.82507500  1.0
  O  O60  1  0.84247500  0.56405100  0.97667400  1.0
  O  O61  1  0.84051800  0.93834000  0.02669500  1.0
  O  O62  1  0.85654300  0.66499900  0.58229100  1.0
  O  O63  1  0.85545300  0.84296400  0.41668500  1.0
  O  O64  1  0.92518100  0.09869100  0.84131400  1.0
  O  O65  1  0.92562200  0.40148300  0.15908200  1.0
  O  O66  1  0.94016700  0.14115600  0.42320300  1.0
  O  O67  1  0.94623300  0.35716800  0.57725100  1.0

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