Mn3Cr2Sb(PO4)6

High-Entropy Materials HEA

MP-ID: mp-776056 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn3Cr2Sb(PO4)6

MP-ID

mp-776056

Elements

Sites

Density

3.4731

g/cm³

Volume

459.18

Å³

Cell a

8.5829

Cell b

8.5829

Cell c

8.5829

α Angle

61.20

β Angle

61.20

γ Angle

61.20

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
12.44	7.1129	12.2	(1,0,0)
12.75	6.9435	6.1	(1,1,1)
14.47	6.1223	7.3	(1,1,0)
20.33	4.3693	99.3	(1,0,-1)
20.70	4.2900	22.7	(2,1,1)
23.90	3.7230	3.1	(1,1,-1)
24.07	3.6980	100.0	(2,1,0)
24.39	3.6496	3.4	(2,2,1)
25.04	3.5565	11.2	(2,0,0)
25.66	3.4717	1.8	(2,2,2)
29.17	3.0611	13.2	(2,2,0)
31.57	2.8338	15.8	(2,0,-1)
31.95	2.8010	1.8	(3,1,1)
32.33	2.7694	1.6	(3,2,2)
32.46	2.7582	4.3	(2,1,-1)
32.95	2.7181	53.1	(3,2,1)
32.95	2.7181	26.5	(2,1,3)
35.59	2.5226	50.0	(2,-1,-1)
35.82	2.5071	3.5	(3,1,0)
35.82	2.5071	7.1	(3,0,1)
36.49	2.4621	1.2	(3,3,2)
37.95	2.3710	1.5	(2,2,-1)
38.17	2.3581	1.3	(3,2,0)
38.17	2.3581	2.6	(3,0,2)

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Energy Properties

Formation Energy/atom

-2.40402

eV/atom

Energy/atom

-8.01971

eV/atom

Energy above Hull

0.0966

eV/atom

Uncorrected Energy

-7.3117

eV/atom

Volume/atom

12.75

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.043560

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

1.3315

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.335%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7311

smaller = more stable mixing

VEC

4.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.343

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkeo aaadzizk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776056

Reference Citation

The crystal structure and related material properties of Mn3Cr2Sb(PO4)6 were obtained from the Materials Project database (MP-ID: mp-776056, 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_Mn3Cr2Sb(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58286552
_cell_length_b   8.58286552
_cell_length_c   8.58286515
_cell_angle_alpha   61.20349391
_cell_angle_beta   61.20349391
_cell_angle_gamma   61.20348986
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Cr2Sb(PO4)6
_chemical_formula_sum   'Mn3 Cr2 Sb1 P6 O24'
_cell_volume   459.17934942
_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  0.85219300  0.85219300  0.85219300  1.0
  Mn  Mn1  1  0.64806500  0.64806500  0.64806500  1.0
  Mn  Mn2  1  0.35476400  0.35476400  0.35476400  1.0
  Cr  Cr3  1  0.99561700  0.99561700  0.99561700  1.0
  Cr  Cr4  1  0.50032800  0.50032800  0.50032800  1.0
  Sb  Sb5  1  0.14481600  0.14481600  0.14481600  1.0
  P  P6  1  0.25281700  0.55042300  0.94758300  1.0
  P  P7  1  0.74605700  0.45536100  0.05473000  1.0
  P  P8  1  0.45536100  0.05473000  0.74605700  1.0
  P  P9  1  0.05473000  0.74605700  0.45536100  1.0
  P  P10  1  0.94758300  0.25281700  0.55042300  1.0
  P  P11  1  0.55042300  0.94758300  0.25281700  1.0
  O  O12  1  0.90672900  0.68364400  0.47948000  1.0
  O  O13  1  0.68364400  0.47948000  0.90672900  1.0
  O  O14  1  0.93576300  0.09242000  0.74643200  1.0
  O  O15  1  0.47948000  0.90672900  0.68364400  1.0
  O  O16  1  0.99217600  0.17873500  0.39152700  1.0
  O  O17  1  0.74906600  0.40041600  0.55803100  1.0
  O  O18  1  0.74643200  0.93576300  0.09242000  1.0
  O  O19  1  0.55803100  0.74906600  0.40041600  1.0
  O  O20  1  0.82116700  0.60198900  0.01435000  1.0
  O  O21  1  0.40041600  0.55803100  0.74906600  1.0
  O  O22  1  0.91230000  0.24794200  0.06841300  1.0
  O  O23  1  0.60198900  0.01435000  0.82116700  1.0
  O  O24  1  0.39152700  0.99217600  0.17873500  1.0
  O  O25  1  0.09242000  0.74643200  0.93576300  1.0
  O  O26  1  0.59944000  0.43256900  0.25696900  1.0
  O  O27  1  0.17873500  0.39152700  0.99217600  1.0
  O  O28  1  0.43256900  0.25696900  0.59944000  1.0
  O  O29  1  0.24794200  0.06841300  0.91230000  1.0
  O  O30  1  0.25696900  0.59944000  0.43256900  1.0
  O  O31  1  0.01435000  0.82116700  0.60198900  1.0
  O  O32  1  0.50764200  0.10025100  0.31979100  1.0
  O  O33  1  0.06841300  0.91230000  0.24794200  1.0
  O  O34  1  0.31979100  0.50764200  0.10025100  1.0
  O  O35  1  0.10025100  0.31979100  0.50764200  1.0

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