Mn7Cr(PO4)12

High-Entropy Materials HEA

MP-ID: mp-778074 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Mn7Cr(PO4)12

MP-ID

mp-778074

Elements

Sites

Density

3.0831

g/cm³

Volume

848.96

Å³

Cell a

8.4625

Cell b

8.4969

Cell c

11.8066

α Angle

89.97

β Angle

89.94

γ Angle

89.91

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
15.01	5.9033	18.1	(0,0,2)
16.56	5.3517	19.0	(1,1,1)
16.58	5.3470	19.1	(1,1,-1)
16.59	5.3435	18.5	(1,-1,1)
16.59	5.3423	20.0	(1,-1,-1)
20.91	4.2484	62.3	(0,2,0)
21.00	4.2313	100.0	(2,0,0)
21.10	4.2105	92.7	(1,1,2)
21.12	4.2060	92.5	(1,1,-2)
21.12	4.2057	92.6	(1,-1,2)
21.13	4.2045	91.8	(1,-1,-2)
22.31	3.9844	9.4	(2,0,1)
22.33	3.9820	9.5	(2,0,-1)
23.42	3.7991	59.3	(1,2,0)
23.44	3.7945	61.0	(1,-2,0)
24.61	3.6175	25.3	(1,2,1)
24.62	3.6155	24.8	(1,2,-1)
24.64	3.6126	24.4	(1,-2,-1)
24.64	3.6125	24.3	(1,-2,1)
24.66	3.6097	26.8	(2,1,1)
24.68	3.6074	27.7	(2,1,-1)
24.69	3.6052	27.0	(2,-1,1)
24.70	3.6040	27.3	(2,-1,-1)
24.93	3.5719	96.9	(0,1,3)

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Energy Properties

Formation Energy/atom

-2.19792

eV/atom

Energy/atom

-7.73137

eV/atom

Energy above Hull

0.0821

eV/atom

Uncorrected Energy

-7.0453

eV/atom

Volume/atom

12.48

Å³

c/a Ratio

1.3952

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

23.3068

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.027450

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

0.6953

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.281%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7038

smaller = more stable mixing

VEC

4.515

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.871

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6118

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaczpoq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778074

Reference Citation

The crystal structure and related material properties of Mn7Cr(PO4)12 were obtained from the Materials Project database (MP-ID: mp-778074, 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_Mn7Cr(PO4)12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.46250900
_cell_length_b   8.49688980
_cell_length_c   11.80664134
_cell_angle_alpha   89.96760612
_cell_angle_beta   89.94490566
_cell_angle_gamma   89.91296616
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn7Cr(PO4)12
_chemical_formula_sum   'Mn7 Cr1 P12 O48'
_cell_volume   848.95511423
_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  0.03317600  0.24974200  0.61852400  1.0
  Mn  Mn1  1  0.46557200  0.25097700  0.38125800  1.0
  Mn  Mn2  1  0.96542600  0.24950300  0.11807400  1.0
  Mn  Mn3  1  0.53489200  0.25055400  0.88284500  1.0
  Mn  Mn4  1  0.46517100  0.75067000  0.11862500  1.0
  Mn  Mn5  1  0.03381200  0.75062200  0.88246500  1.0
  Mn  Mn6  1  0.96543500  0.74875200  0.38217800  1.0
  Cr  Cr7  1  0.53244800  0.74851300  0.61924300  1.0
  P  P8  1  0.75080600  0.03539000  0.49941000  1.0
  P  P9  1  0.24987100  0.46454100  0.00030700  1.0
  P  P10  1  0.74970100  0.53612800  0.00037600  1.0
  P  P11  1  0.24885600  0.96487600  0.49957100  1.0
  P  P12  1  0.60830800  0.10584300  0.14535200  1.0
  P  P13  1  0.89176200  0.10650200  0.85524100  1.0
  P  P14  1  0.39178700  0.39194300  0.64505900  1.0
  P  P15  1  0.10775700  0.39308200  0.35494700  1.0
  P  P16  1  0.89270800  0.60655600  0.64519200  1.0
  P  P17  1  0.60792200  0.60583500  0.35503500  1.0
  P  P18  1  0.39022600  0.89481200  0.85577000  1.0
  P  P19  1  0.10807700  0.89364400  0.14538400  1.0
  O  O20  1  0.35785800  0.06151700  0.42307500  1.0
  O  O21  1  0.14244900  0.05924000  0.57959000  1.0
  O  O22  1  0.09984000  0.07492000  0.15953800  1.0
  O  O23  1  0.40146200  0.07520700  0.83942300  1.0
  O  O24  1  0.83919700  0.14348100  0.58313800  1.0
  O  O25  1  0.65790800  0.14290100  0.41823100  1.0
  O  O26  1  0.56063400  0.15750600  0.02651500  1.0
  O  O27  1  0.93978800  0.15920200  0.97351700  1.0
  O  O28  1  0.77890500  0.14975000  0.17564900  1.0
  O  O29  1  0.72114000  0.15094600  0.82464300  1.0
  O  O30  1  0.48648000  0.18080600  0.22686100  1.0
  O  O31  1  0.01373300  0.17976800  0.77294000  1.0
  O  O32  1  0.98611000  0.32047600  0.27276600  1.0
  O  O33  1  0.51417900  0.32090000  0.72731300  1.0
  O  O34  1  0.22027900  0.35312500  0.67552600  1.0
  O  O35  1  0.27851000  0.34950100  0.32392300  1.0
  O  O36  1  0.43809700  0.34245500  0.52582700  1.0
  O  O37  1  0.05986100  0.33973600  0.47325400  1.0
  O  O38  1  0.15916500  0.35504800  0.08229100  1.0
  O  O39  1  0.34096700  0.35471700  0.91875100  1.0
  O  O40  1  0.89792200  0.42570800  0.66019600  1.0
  O  O41  1  0.60251300  0.42463100  0.34307500  1.0
  O  O42  1  0.85848700  0.43958300  0.07736800  1.0
  O  O43  1  0.64116500  0.44003900  0.92290500  1.0
  O  O44  1  0.35842300  0.56098300  0.07728600  1.0
  O  O45  1  0.14126900  0.56048400  0.92264800  1.0
  O  O46  1  0.40866800  0.57267700  0.65801100  1.0
  O  O47  1  0.09975900  0.57414800  0.34116200  1.0
  O  O48  1  0.65934400  0.64536800  0.08258100  1.0
  O  O49  1  0.83997800  0.64487000  0.91784600  1.0
  O  O50  1  0.93930500  0.65777700  0.52615500  1.0
  O  O51  1  0.56091600  0.66032000  0.47329300  1.0
  O  O52  1  0.77794800  0.65165000  0.32480700  1.0
  O  O53  1  0.72142700  0.65296500  0.67224300  1.0
  O  O54  1  0.48497000  0.67920000  0.27393200  1.0
  O  O55  1  0.01179100  0.68347500  0.72681000  1.0
  O  O56  1  0.98681200  0.81966100  0.22754300  1.0
  O  O57  1  0.50834700  0.82374000  0.76985000  1.0
  O  O58  1  0.27887600  0.85006600  0.17571300  1.0
  O  O59  1  0.22070100  0.84908400  0.82452400  1.0
  O  O60  1  0.44173100  0.84036200  0.97248400  1.0
  O  O61  1  0.06082500  0.84149500  0.02689200  1.0
  O  O62  1  0.34502500  0.85566400  0.57731600  1.0
  O  O63  1  0.16024600  0.85261700  0.41915400  1.0
  O  O64  1  0.89945100  0.92521600  0.84171000  1.0
  O  O65  1  0.59947200  0.92487200  0.16005900  1.0
  O  O66  1  0.86047600  0.93963300  0.42252600  1.0
  O  O67  1  0.64387300  0.93401300  0.57428600  1.0

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