Mn3Co3(SnO8)2

High-Entropy Materials HEA

MP-ID: mp-770554 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Mn3Co3(SnO8)2

MP-ID

mp-770554

Elements

Sites

Density

5.1751

g/cm³

Volume

267.94

Å³

Cell a

5.7245

Cell b

5.7245

Cell c

9.4261

α Angle

89.09

β Angle

89.09

γ Angle

60.18

Space Group

Point Group

Crystal System

Monoclinic

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
17.86	4.9661	7.4	(1,0,-1,0)
17.91	4.9523	4.2	(1,1,-2,0)
18.83	4.7122	50.6	(0,0,0,2)
20.10	4.4174	52.5	(1,1,-2,1)
20.13	4.4103	100.0	(1,0,-1,1)
20.29	4.3769	91.6	(1,0,-1,-1)
20.41	4.3512	43.1	(1,1,-2,-1)
25.86	3.4455	15.7	(1,1,-2,2)
25.95	3.4341	30.5	(1,0,-1,2)
26.19	3.4027	34.0	(1,0,-1,-2)
26.35	3.3829	16.9	(1,1,-2,-2)
31.16	2.8699	5.0	(1,-1,0,0)
31.25	2.8619	10.0	(2,1,-3,0)
33.50	2.6751	17.8	(1,1,-2,3)
33.62	2.6660	36.4	(1,0,-1,3)
33.91	2.6439	35.2	(1,0,-1,-3)
34.08	2.6310	18.1	(1,1,-2,-3)
36.18	2.4831	23.3	(2,0,-2,0)
36.28	2.4761	11.6	(2,2,-4,0)
36.47	2.4635	49.7	(2,1,-3,2)
36.66	2.4511	49.0	(1,-1,0,2)
37.01	2.4290	48.3	(2,1,-3,-2)
37.37	2.4066	32.2	(2,0,-2,1)
37.38	2.4057	17.1	(2,2,-4,1)

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Energy Properties

Formation Energy/atom

-1.54474

eV/atom

Energy/atom

-7.21444

eV/atom

Energy above Hull

0.0677

eV/atom

Uncorrected Energy

-6.3432

eV/atom

Volume/atom

11.16

Å³

c/a Ratio

1.6466

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.014930

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

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9972

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2911

J/mol·K

Ω Parameter

11.2667

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.187%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7910

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.360

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7194

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabufoa aaadrybe aaadwuuu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-770554

Reference Citation

The crystal structure and related material properties of Mn3Co3(SnO8)2 were obtained from the Materials Project database (MP-ID: mp-770554, 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_Mn3Co3(SnO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72445584
_cell_length_b   5.72445584
_cell_length_c   9.42607332
_cell_angle_alpha   89.09105801
_cell_angle_beta   89.09105801
_cell_angle_gamma   60.17720873
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Co3(SnO8)2
_chemical_formula_sum   'Mn3 Co3 Sn2 O16'
_cell_volume   267.93509622
_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  0.16741200  0.16741200  0.21540500  1.0
  Mn  Mn1  1  0.33514200  0.83207000  0.71484500  1.0
  Mn  Mn2  1  0.83207000  0.33514200  0.71484500  1.0
  Co  Co3  1  0.16717500  0.66494200  0.21148000  1.0
  Co  Co4  1  0.66494200  0.16717500  0.21148000  1.0
  Co  Co5  1  0.83266400  0.83266400  0.71055100  1.0
  Sn  Sn6  1  0.33426400  0.33426400  0.48999800  1.0
  Sn  Sn7  1  0.66783600  0.66783600  0.99221500  1.0
  O  O8  1  0.15570400  0.68221000  0.60690500  1.0
  O  O9  1  0.48260900  0.48260900  0.32191000  1.0
  O  O10  1  0.33485800  0.33485800  0.10959200  1.0
  O  O11  1  0.99715500  0.99715500  0.31383000  1.0
  O  O12  1  0.99751700  0.99751700  0.81461000  1.0
  O  O13  1  0.68221000  0.15570400  0.60690500  1.0
  O  O14  1  0.03277300  0.48765300  0.32853200  1.0
  O  O15  1  0.48765300  0.03277300  0.32853200  1.0
  O  O16  1  0.84237500  0.84237500  0.11153300  1.0
  O  O17  1  0.15855600  0.15855600  0.60353900  1.0
  O  O18  1  0.52141700  0.96720300  0.82737300  1.0
  O  O19  1  0.96720300  0.52141700  0.82737300  1.0
  O  O20  1  0.66740900  0.66740900  0.60898300  1.0
  O  O21  1  0.31556900  0.83945500  0.10635400  1.0
  O  O22  1  0.51529400  0.51529400  0.83231600  1.0
  O  O23  1  0.83945500  0.31556900  0.10635400  1.0

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