Co3SnO8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-771769 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Co3SnO8

MP-ID

mp-771769

Elements

Sites

Density

5.3689

g/cm³

Volume

261.97

Å³

Cell a

5.6755

Cell b

5.6755

Cell c

9.3912

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
18.05	4.9151	3.3	(1,0,-1,0)
18.90	4.6956	21.4	(0,0,0,2)
20.39	4.3547	100.0	(1,0,-1,1)
26.25	3.3952	34.3	(1,0,-1,2)
31.53	2.8377	4.7	(2,-1,-1,0)
33.95	2.6404	38.7	(1,0,-1,3)
36.56	2.4576	13.0	(2,0,-2,0)
37.01	2.4287	53.3	(2,-1,-1,2)
37.84	2.3775	36.5	(2,0,-2,1)
38.34	2.3478	7.8	(0,0,0,4)
41.47	2.1774	5.4	(2,-2,0,2)
41.47	2.1774	10.9	(2,0,-2,2)
42.68	2.1185	2.0	(1,0,-1,4)
47.01	1.9330	28.9	(2,0,-2,3)
50.05	1.8224	9.7	(3,-1,-2,1)
50.05	1.8224	4.9	(2,1,-3,1)
50.45	1.8089	5.6	(2,-1,-1,4)
52.13	1.7545	3.5	(1,0,-1,5)
53.01	1.7275	10.5	(3,-1,-2,2)
54.02	1.6976	14.8	(2,0,-2,4)
57.70	1.5976	13.5	(3,-1,-2,3)
57.70	1.5976	6.8	(2,1,-3,3)
59.02	1.5652	1.2	(0,0,0,6)
59.78	1.5469	4.4	(3,-3,0,2)

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Energy Properties

Formation Energy/atom

-1.27022

eV/atom

Energy/atom

-6.68635

eV/atom

Energy above Hull

0.0610

eV/atom

Uncorrected Energy

-5.8189

eV/atom

Volume/atom

10.92

Å³

c/a Ratio

1.6547

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022900

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

0.8240

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8504

J/mol·K

Ω Parameter

4.2319

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.946%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7262

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.843

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7500

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.599

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (3)

aaabuhvw aaadroig aaaefses

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771769

Reference Citation

The crystal structure and related material properties of Co3SnO8 were obtained from the Materials Project database (MP-ID: mp-771769, 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…

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Raw CIF Data

# generated using pymatgen
data_Co3SnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.67547652
_cell_length_b   5.67547652
_cell_length_c   9.39117000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000611
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3SnO8
_chemical_formula_sum   'Co6 Sn2 O16'
_cell_volume   261.97205717
_cell_formula_units_Z   2
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
  Co  Co0  1  0.16753100  0.83246900  0.21281100  1.0
  Co  Co1  1  0.16753100  0.33506100  0.21281100  1.0
  Co  Co2  1  0.66493900  0.83246900  0.21281100  1.0
  Co  Co3  1  0.33506100  0.16753100  0.71281100  1.0
  Co  Co4  1  0.83246900  0.66493900  0.71281100  1.0
  Co  Co5  1  0.83246900  0.16753100  0.71281100  1.0
  Sn  Sn6  1  0.33333300  0.66666700  0.49147300  1.0
  Sn  Sn7  1  0.66666700  0.33333300  0.99147300  1.0
  O  O8  1  0.15652800  0.84347200  0.60907700  1.0
  O  O9  1  0.03209100  0.51604600  0.32534100  1.0
  O  O10  1  0.33333300  0.66666700  0.10901200  1.0
  O  O11  1  0.00000000  0.00000000  0.31597300  1.0
  O  O12  1  0.00000000  0.00000000  0.81597300  1.0
  O  O13  1  0.15652800  0.31305500  0.60907700  1.0
  O  O14  1  0.48395400  0.96790900  0.32534100  1.0
  O  O15  1  0.48395400  0.51604600  0.32534100  1.0
  O  O16  1  0.31305500  0.15652800  0.10907700  1.0
  O  O17  1  0.68694500  0.84347200  0.60907700  1.0
  O  O18  1  0.51604600  0.48395400  0.82534100  1.0
  O  O19  1  0.51604600  0.03209100  0.82534100  1.0
  O  O20  1  0.66666700  0.33333300  0.60901200  1.0
  O  O21  1  0.84347200  0.68694500  0.10907700  1.0
  O  O22  1  0.96790900  0.48395400  0.82534100  1.0
  O  O23  1  0.84347200  0.15652800  0.10907700  1.0

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