Mn3CrSn2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-775995 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn3CrSn2(PO4)6

MP-ID

mp-775995

Elements

Sites

Density

3.6615

g/cm³

Volume

464.43

Å³

Cell a

8.5951

Cell b

8.5951

Cell c

8.5951

α Angle

61.53

β Angle

61.53

γ Angle

61.53

Space Group

Point Group

Crystal System

Trigonal

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
14.41	6.1449	31.8	(1,1,0)
20.20	4.3967	100.0	(1,0,-1)
20.68	4.2953	1.3	(2,1,1)
23.96	3.7134	67.7	(2,1,0)
24.90	3.5757	28.2	(2,0,0)
25.69	3.4678	4.1	(2,2,2)
31.37	2.8511	9.1	(2,0,-1)
32.27	2.7741	17.3	(2,1,-1)
32.89	2.7228	77.1	(3,1,2)
32.89	2.7228	14.9	(3,2,1)
35.36	2.5384	16.1	(2,-1,-1)
35.36	2.5384	32.2	(1,1,-2)
36.51	2.4613	2.3	(3,3,2)
38.01	2.3672	1.0	(3,2,0)
41.06	2.1983	5.3	(2,0,-2)
42.07	2.1476	3.6	(2,2,4)
42.07	2.1476	7.2	(4,2,2)
43.17	2.0956	1.2	(3,1,-1)
43.73	2.0699	2.1	(3,0,-1)
43.78	2.0677	1.0	(4,2,1)
44.22	2.0483	14.6	(3,0,3)
44.22	2.0483	2.5	(3,3,0)
44.27	2.0462	2.3	(4,3,2)
46.40	1.9569	3.0	(3,2,-1)

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Energy Properties

Formation Energy/atom

-2.41696

eV/atom

Energy/atom

-7.87257

eV/atom

Energy above Hull

0.0900

eV/atom

Uncorrected Energy

-7.2201

eV/atom

Volume/atom

12.90

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.0005

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.023690

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0361

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6144

J/mol·K

Ω Parameter

0.8633

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.998%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7213

smaller = more stable mixing

VEC

4.472

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.040

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabzkea aaadruhj aaadzrfw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775995

Reference Citation

The crystal structure and related material properties of Mn3CrSn2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-775995, 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

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Raw CIF Data

# generated using pymatgen
data_Mn3CrSn2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.59513898
_cell_length_b   8.59513930
_cell_length_c   8.59513981
_cell_angle_alpha   61.53150848
_cell_angle_beta   61.53151532
_cell_angle_gamma   61.53151565
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3CrSn2(PO4)6
_chemical_formula_sum   'Mn3 Cr1 Sn2 P6 O24'
_cell_volume   464.42980506
_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  0.15192000  0.15192000  0.15192000  1.0
  Mn  Mn1  1  0.34681000  0.34681000  0.34681000  1.0
  Mn  Mn2  1  0.65043500  0.65043500  0.65043500  1.0
  Cr  Cr3  1  0.85450400  0.85450400  0.85450400  1.0
  Sn  Sn4  1  0.00229500  0.00229500  0.00229500  1.0
  Sn  Sn5  1  0.49921000  0.49921000  0.49921000  1.0
  P  P6  1  0.75051400  0.45475800  0.04736000  1.0
  P  P7  1  0.24868800  0.55392900  0.94441700  1.0
  P  P8  1  0.55392900  0.94441700  0.24868800  1.0
  P  P9  1  0.94441700  0.24868800  0.55392900  1.0
  P  P10  1  0.04736000  0.75051400  0.45475800  1.0
  P  P11  1  0.45475800  0.04736000  0.75051400  1.0
  O  O12  1  0.09065800  0.31729900  0.52473400  1.0
  O  O13  1  0.31729900  0.52473400  0.09065800  1.0
  O  O14  1  0.06626800  0.90510100  0.25165700  1.0
  O  O15  1  0.52473400  0.09065800  0.31729900  1.0
  O  O16  1  0.99979200  0.82403900  0.60652400  1.0
  O  O17  1  0.25080900  0.60161500  0.43704200  1.0
  O  O18  1  0.25165700  0.06626800  0.90510100  1.0
  O  O19  1  0.43704200  0.25080900  0.60161500  1.0
  O  O20  1  0.17839300  0.40432000  0.98239800  1.0
  O  O21  1  0.60161500  0.43704200  0.25080900  1.0
  O  O22  1  0.09073000  0.75718700  0.92500500  1.0
  O  O23  1  0.40432000  0.98239800  0.17839300  1.0
  O  O24  1  0.60652400  0.99979200  0.82403900  1.0
  O  O25  1  0.90510100  0.25165700  0.06626800  1.0
  O  O26  1  0.39860500  0.57620800  0.74107500  1.0
  O  O27  1  0.82403900  0.60652400  0.99979200  1.0
  O  O28  1  0.57620800  0.74107500  0.39860500  1.0
  O  O29  1  0.75718700  0.92500500  0.09073000  1.0
  O  O30  1  0.74107500  0.39860500  0.57620800  1.0
  O  O31  1  0.98239800  0.17839300  0.40432000  1.0
  O  O32  1  0.48555400  0.90397000  0.67618200  1.0
  O  O33  1  0.92500500  0.09073000  0.75718700  1.0
  O  O34  1  0.67618200  0.48555400  0.90397000  1.0
  O  O35  1  0.90397000  0.67618200  0.48555400  1.0

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