Mn3Co2Sn(PO4)6

High-Entropy Materials HEA

MP-ID: mp-758322 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn3Co2Sn(PO4)6

MP-ID

mp-758322

Elements

Sites

Density

3.5880

g/cm³

Volume

449.48

Å³

Cell a

8.5558

Cell b

8.5558

Cell c

8.5558

α Angle

60.66

β Angle

60.66

γ Angle

60.66

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
12.57	7.0437	7.3	(1,0,0)
12.74	6.9506	2.3	(1,1,1)
14.57	6.0796	6.3	(1,1,0)
20.56	4.3207	100.0	(1,0,-1)
20.77	4.2775	19.2	(2,1,1)
24.17	3.6830	2.4	(1,1,-1)
24.26	3.6695	84.7	(2,1,0)
24.44	3.6429	2.9	(2,2,1)
25.29	3.5219	13.5	(2,0,0)
25.63	3.4753	1.3	(2,2,2)
29.38	3.0398	13.7	(2,2,0)
31.93	2.8029	14.8	(2,0,-1)
32.35	2.7676	1.2	(3,2,2)
32.81	2.7299	5.5	(2,1,-1)
33.08	2.7080	72.3	(3,2,1)
36.00	2.4945	43.7	(2,-1,-1)
36.13	2.4861	6.5	(3,1,0)
36.50	2.4614	3.1	(3,3,2)
38.34	2.3479	1.2	(3,0,0)
38.46	2.3409	3.3	(3,2,0)
41.81	2.1603	3.7	(2,0,-2)
42.26	2.1387	11.0	(4,2,2)
43.83	2.0654	1.3	(2,1,-2)
43.89	2.0630	3.1	(3,1,-1)

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Energy Properties

Formation Energy/atom

-2.26263

eV/atom

Energy/atom

-7.73503

eV/atom

Energy above Hull

0.0993

eV/atom

Uncorrected Energy

-7.0470

eV/atom

Volume/atom

12.49

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.3257

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.038550

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

1.2037

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.488%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7145

smaller = more stable mixing

VEC

4.694

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.349

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzkol

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758322

Reference Citation

The crystal structure and related material properties of Mn3Co2Sn(PO4)6 were obtained from the Materials Project database (MP-ID: mp-758322, 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_Mn3Co2Sn(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.55575669
_cell_length_b   8.55575669
_cell_length_c   8.55575618
_cell_angle_alpha   60.66273616
_cell_angle_beta   60.66273616
_cell_angle_gamma   60.66273375
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Co2Sn(PO4)6
_chemical_formula_sum   'Mn3 Co2 Sn1 P6 O24'
_cell_volume   449.47953761
_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  0.35621800  0.35621800  0.35621800  1.0
  Mn  Mn1  1  0.14436200  0.14436200  0.14436200  1.0
  Mn  Mn2  1  0.64310500  0.64310500  0.64310500  1.0
  Co  Co3  1  0.00402700  0.00402700  0.00402700  1.0
  Co  Co4  1  0.50000100  0.50000100  0.50000100  1.0
  Sn  Sn5  1  0.85650200  0.85650200  0.85650200  1.0
  P  P6  1  0.74795300  0.04628400  0.44996700  1.0
  P  P7  1  0.04628400  0.44996700  0.74795300  1.0
  P  P8  1  0.44996700  0.74795300  0.04628400  1.0
  P  P9  1  0.54088400  0.25460700  0.95637700  1.0
  P  P10  1  0.95637700  0.54088400  0.25460700  1.0
  P  P11  1  0.25460700  0.95637700  0.54088400  1.0
  O  O12  1  0.88548100  0.48922200  0.68987900  1.0
  O  O13  1  0.48922200  0.68987900  0.88548100  1.0
  O  O14  1  0.68987900  0.88548100  0.48922200  1.0
  O  O15  1  0.91004300  0.06249200  0.25463300  1.0
  O  O16  1  0.81179100  0.01584900  0.60551800  1.0
  O  O17  1  0.58673100  0.24435500  0.43679500  1.0
  O  O18  1  0.06249200  0.25463300  0.91004300  1.0
  O  O19  1  0.24435500  0.43679500  0.58673100  1.0
  O  O20  1  0.38770400  0.18761600  0.99071300  1.0
  O  O21  1  0.43679500  0.58673100  0.24435500  1.0
  O  O22  1  0.74137100  0.09277400  0.94260400  1.0
  O  O23  1  0.99071300  0.38770400  0.18761600  1.0
  O  O24  1  0.01584900  0.60551800  0.81179100  1.0
  O  O25  1  0.25463300  0.91004300  0.06249200  1.0
  O  O26  1  0.55675300  0.41362300  0.75807000  1.0
  O  O27  1  0.60551800  0.81179100  0.01584900  1.0
  O  O28  1  0.75807000  0.55675300  0.41362300  1.0
  O  O29  1  0.94260400  0.74137100  0.09277400  1.0
  O  O30  1  0.41362300  0.75807000  0.55675300  1.0
  O  O31  1  0.18761600  0.99071300  0.38770400  1.0
  O  O32  1  0.09277400  0.94260400  0.74137100  1.0
  O  O33  1  0.31888500  0.11264200  0.50416700  1.0
  O  O34  1  0.50416700  0.31888500  0.11264200  1.0
  O  O35  1  0.11264200  0.50416700  0.31888500  1.0

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