Mn3CoSn2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-757703 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn3CoSn2(PO4)6

MP-ID

mp-757703

Elements

Sites

Density

3.7020

g/cm³

Volume

462.46

Å³

Cell a

8.5853

Cell b

8.5853

Cell c

8.5853

α Angle

61.49

β Angle

61.49

γ Angle

61.49

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
14.43	6.1363	29.1	(1,1,0)
20.23	4.3892	100.0	(1,0,-1)
20.70	4.2905	1.1	(2,1,1)
24.00	3.7080	65.0	(2,1,0)
24.94	3.5699	26.8	(2,0,0)
25.71	3.4649	4.5	(2,2,2)
31.43	2.8463	8.8	(2,0,-1)
32.32	2.7695	15.5	(2,1,-1)
32.93	2.7196	61.7	(3,1,2)
32.93	2.7196	30.9	(3,2,1)
35.42	2.5341	47.7	(2,-1,-1)
36.54	2.4590	1.4	(3,2,3)
38.07	2.3638	1.5	(3,2,0)
41.13	2.1946	5.5	(2,0,-2)
42.12	2.1452	10.2	(4,2,2)
43.24	2.0922	1.1	(3,1,-1)
43.81	2.0664	1.9	(3,0,-1)
44.28	2.0454	17.4	(3,3,0)
44.31	2.0441	2.2	(4,3,2)
46.48	1.9538	2.5	(3,2,-1)
47.16	1.9274	26.4	(4,3,1)
48.40	1.8805	3.1	(4,1,0)
49.14	1.8540	37.6	(4,2,0)
51.18	1.7850	1.5	(4,0,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.33005

eV/atom

Energy/atom

-7.71567

eV/atom

Energy above Hull

0.1039

eV/atom

Uncorrected Energy

-7.0732

eV/atom

Volume/atom

12.85

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.038920

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

0.8416

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.884%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7113

smaller = more stable mixing

VEC

4.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.001

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabuavr aaadzomx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757703

Reference Citation

The crystal structure and related material properties of Mn3CoSn2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-757703, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Mn3CoSn2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58531137
_cell_length_b   8.58531137
_cell_length_c   8.58531144
_cell_angle_alpha   61.49317371
_cell_angle_beta   61.49317371
_cell_angle_gamma   61.49317668
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3CoSn2(PO4)6
_chemical_formula_sum   'Mn3 Co1 Sn2 P6 O24'
_cell_volume   462.45752638
_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  0.34837800  0.34837800  0.34837800  1.0
  Mn  Mn1  1  0.15060500  0.15060500  0.15060500  1.0
  Mn  Mn2  1  0.64982700  0.64982700  0.64982700  1.0
  Co  Co3  1  0.84897900  0.84897900  0.84897900  1.0
  Sn  Sn4  1  0.99917000  0.99917000  0.99917000  1.0
  Sn  Sn5  1  0.50016200  0.50016200  0.50016200  1.0
  P  P6  1  0.45287100  0.75162300  0.04835400  1.0
  P  P7  1  0.75162300  0.04835400  0.45287100  1.0
  P  P8  1  0.04835400  0.45287100  0.75162300  1.0
  P  P9  1  0.94623400  0.55341600  0.24884200  1.0
  P  P10  1  0.24884200  0.94623400  0.55341600  1.0
  P  P11  1  0.55341600  0.24884200  0.94623400  1.0
  O  O12  1  0.67613900  0.90431100  0.48738200  1.0
  O  O13  1  0.90431100  0.48738200  0.67613900  1.0
  O  O14  1  0.48738200  0.67613900  0.90431100  1.0
  O  O15  1  0.24938100  0.90418500  0.06558600  1.0
  O  O16  1  0.60504200  0.82696800  0.00173400  1.0
  O  O17  1  0.43947300  0.60159600  0.25045000  1.0
  O  O18  1  0.90418500  0.06558600  0.24938100  1.0
  O  O19  1  0.60159600  0.25045000  0.43947300  1.0
  O  O20  1  0.98220700  0.40311100  0.18005800  1.0
  O  O21  1  0.25045000  0.43947300  0.60159600  1.0
  O  O22  1  0.92776100  0.75489300  0.09082000  1.0
  O  O23  1  0.18005800  0.98220700  0.40311100  1.0
  O  O24  1  0.82696800  0.00173400  0.60504200  1.0
  O  O25  1  0.06558600  0.24938100  0.90418500  1.0
  O  O26  1  0.74344000  0.57226300  0.40107900  1.0
  O  O27  1  0.00173400  0.60504200  0.82696800  1.0
  O  O28  1  0.40107900  0.74344000  0.57226300  1.0
  O  O29  1  0.09082000  0.92776100  0.75489300  1.0
  O  O30  1  0.57226300  0.40107900  0.74344000  1.0
  O  O31  1  0.40311100  0.18005800  0.98220700  1.0
  O  O32  1  0.75489300  0.09082000  0.92776100  1.0
  O  O33  1  0.52214300  0.31940800  0.09208500  1.0
  O  O34  1  0.09208500  0.52214300  0.31940800  1.0
  O  O35  1  0.31940800  0.09208500  0.52214300  1.0

Get direct link