Mn7Ni(PO4)12

High-Entropy Materials HEA

MP-ID: mp-776812 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn7Ni(PO4)12

MP-ID

mp-776812

Elements

Sites

Density

3.0746

g/cm³

Volume

854.90

Å³

Cell a

8.4931

Cell b

8.4973

Cell c

11.8458

α Angle

90.00

β Angle

90.00

γ Angle

90.02

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	5.9229	17.7	(0,0,2)
16.54	5.3583	19.6	(1,-1,1)
16.54	5.3582	17.6	(1,-1,-1)
16.55	5.3571	17.5	(1,1,1)
16.55	5.3567	20.1	(1,1,-1)
20.91	4.2487	100.0	(0,2,0)
20.92	4.2466	67.8	(2,0,0)
21.06	4.2179	91.4	(1,-1,2)
21.06	4.2178	93.2	(1,-1,-2)
21.07	4.2174	93.6	(1,1,2)
21.07	4.2171	92.5	(1,1,-2)
22.23	3.9993	8.2	(0,2,1)
22.23	3.9992	9.2	(0,2,-1)
23.42	3.7991	60.8	(2,-1,0)
23.42	3.7982	57.1	(2,1,0)
24.60	3.6186	26.4	(1,-2,-1)
24.60	3.6186	25.3	(1,-2,1)
24.61	3.6178	25.7	(1,2,1)
24.61	3.6177	27.6	(1,2,-1)
24.61	3.6176	24.2	(2,-1,1)
24.61	3.6176	25.9	(2,-1,-1)
24.61	3.6169	23.5	(2,1,1)
24.61	3.6167	25.2	(2,1,-1)
24.87	3.5806	95.2	(1,0,3)

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Energy Properties

Formation Energy/atom

-2.13456

eV/atom

Energy/atom

-7.61106

eV/atom

Energy above Hull

0.0946

eV/atom

Uncorrected Energy

-6.9171

eV/atom

Volume/atom

12.57

Å³

c/a Ratio

1.3948

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

25.5016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.029830

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

0.5968

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.163%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6974

smaller = more stable mixing

VEC

4.574

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.266

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6118

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeffzj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776812

Reference Citation

The crystal structure and related material properties of Mn7Ni(PO4)12 were obtained from the Materials Project database (MP-ID: mp-776812, 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_Mn7Ni(PO4)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49313411
_cell_length_b   8.49734010
_cell_length_c   11.84578601
_cell_angle_alpha   89.99774273
_cell_angle_beta   89.99622273
_cell_angle_gamma   90.01785932
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn7Ni(PO4)12
_chemical_formula_sum   'Mn7 Ni1 P12 O48'
_cell_volume   854.89906768
_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  0.24973800  0.96550100  0.61774600  1.0
  Mn  Mn1  1  0.25062900  0.53447500  0.38172400  1.0
  Mn  Mn2  1  0.24967000  0.03493500  0.11772600  1.0
  Mn  Mn3  1  0.25017200  0.46482800  0.88281200  1.0
  Mn  Mn4  1  0.75016600  0.53467900  0.11773600  1.0
  Mn  Mn5  1  0.74962100  0.96538600  0.88241400  1.0
  Mn  Mn6  1  0.74957800  0.03505800  0.38160900  1.0
  Ni  Ni7  1  0.75007900  0.46406300  0.61740800  1.0
  P  P8  1  0.03678700  0.25088400  0.49940400  1.0
  P  P9  1  0.46306000  0.75009100  0.00008100  1.0
  P  P10  1  0.53688600  0.24993100  0.99995100  1.0
  P  P11  1  0.96264900  0.74939200  0.49967200  1.0
  P  P12  1  0.10729900  0.39193000  0.14536300  1.0
  P  P13  1  0.10714300  0.10810400  0.85488300  1.0
  P  P14  1  0.39291300  0.60700800  0.64536100  1.0
  P  P15  1  0.39240500  0.89212400  0.35453000  1.0
  P  P16  1  0.60823500  0.10734800  0.64588800  1.0
  P  P17  1  0.60773900  0.39098800  0.35456600  1.0
  P  P18  1  0.89317600  0.60772000  0.85434500  1.0
  P  P19  1  0.89263100  0.89188300  0.14522600  1.0
  O  O20  1  0.05917600  0.64109000  0.42273700  1.0
  O  O21  1  0.05946800  0.85926500  0.57592500  1.0
  O  O22  1  0.07435700  0.90103600  0.15863400  1.0
  O  O23  1  0.07489100  0.59952100  0.84179300  1.0
  O  O24  1  0.14907500  0.15939000  0.57939900  1.0
  O  O25  1  0.14636800  0.34100000  0.41750300  1.0
  O  O26  1  0.15920700  0.43839900  0.02664600  1.0
  O  O27  1  0.15944400  0.06123400  0.97323600  1.0
  O  O28  1  0.15345200  0.22245000  0.17606900  1.0
  O  O29  1  0.15385200  0.27759500  0.82420300  1.0
  O  O30  1  0.18017900  0.51358300  0.22758500  1.0
  O  O31  1  0.17902000  0.98715700  0.77178000  1.0
  O  O32  1  0.32053600  0.01355900  0.27199700  1.0
  O  O33  1  0.31920600  0.48618300  0.72752700  1.0
  O  O34  1  0.34528600  0.77704200  0.67635100  1.0
  O  O35  1  0.34653300  0.72245000  0.32371200  1.0
  O  O36  1  0.33924700  0.56170900  0.52701700  1.0
  O  O37  1  0.33983600  0.93818700  0.47313600  1.0
  O  O38  1  0.35347800  0.84103500  0.08132100  1.0
  O  O39  1  0.35335100  0.65915300  0.91873600  1.0
  O  O40  1  0.42622800  0.09706700  0.65830100  1.0
  O  O41  1  0.42532300  0.40054200  0.34062900  1.0
  O  O42  1  0.44068200  0.14086300  0.07663400  1.0
  O  O43  1  0.44085300  0.35970100  0.92343100  1.0
  O  O44  1  0.55930900  0.64069200  0.07646300  1.0
  O  O45  1  0.55918200  0.85936000  0.92328500  1.0
  O  O46  1  0.57255400  0.60446800  0.66034800  1.0
  O  O47  1  0.57430200  0.90100500  0.34200900  1.0
  O  O48  1  0.64708100  0.34077800  0.08077700  1.0
  O  O49  1  0.64611400  0.15879200  0.91852900  1.0
  O  O50  1  0.66047900  0.06276400  0.52667700  1.0
  O  O51  1  0.65537700  0.44169900  0.47109500  1.0
  O  O52  1  0.65368100  0.22162800  0.32280100  1.0
  O  O53  1  0.65290100  0.27404900  0.67954800  1.0
  O  O54  1  0.67693000  0.51301100  0.27044800  1.0
  O  O55  1  0.68018700  0.98492900  0.72791000  1.0
  O  O56  1  0.82057500  0.01339500  0.22777500  1.0
  O  O57  1  0.82084500  0.48479400  0.77513700  1.0
  O  O58  1  0.84649900  0.72224400  0.17625500  1.0
  O  O59  1  0.84787000  0.77762500  0.82422700  1.0
  O  O60  1  0.84136000  0.56252400  0.97361300  1.0
  O  O61  1  0.84011000  0.93848100  0.02683800  1.0
  O  O62  1  0.85343400  0.66360900  0.58258200  1.0
  O  O63  1  0.85397800  0.84084800  0.41807000  1.0
  O  O64  1  0.92546900  0.09896300  0.84161200  1.0
  O  O65  1  0.92565100  0.40127400  0.15894200  1.0
  O  O66  1  0.94060300  0.14102600  0.42292200  1.0
  O  O67  1  0.94588700  0.35650600  0.57939600  1.0

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