Co2SbO6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-859114 · Space group: Cmce (#64)

Materials Project API

Basic Information

Formula

Co2SbO6

MP-ID

mp-859114

Elements

Sites

Density

5.0586

g/cm³

Volume

220.34

Å³

Cell a

5.1024

Cell b

5.1024

Cell c

9.7876

α Angle

90.00

β Angle

90.00

γ Angle

120.15

Space Group

Cmce

Point Group

mmm

Crystal System

Orthorhombic

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
18.13	4.8938	100.0	(0,0,0,2)
20.08	4.4221	2.6	(1,-1,0,0)
22.10	4.0223	8.7	(1,0,-1,1)
27.18	3.2810	2.9	(1,-1,0,2)
34.18	2.6233	3.7	(1,0,-1,3)
35.26	2.5454	9.0	(1,1,-2,0)
36.39	2.4687	36.3	(2,-1,-1,1)
36.47	2.4635	1.0	(1,1,-2,1)
36.73	2.4469	5.8	(0,0,0,4)
39.85	2.2622	4.1	(2,-1,-1,2)
39.92	2.2582	17.5	(1,1,-2,2)
40.91	2.2061	1.5	(2,0,-2,0)
42.21	2.1410	1.1	(1,-1,0,4)
45.08	2.0112	1.9	(2,0,-2,2)
45.11	2.0097	30.8	(2,-1,-1,3)
45.18	2.0069	1.3	(1,1,-2,3)
51.04	1.7893	1.4	(1,0,-1,5)
51.83	1.7640	11.7	(1,1,-2,4)
56.41	1.6313	1.8	(0,0,0,6)
59.52	1.5530	15.8	(2,-1,-1,5)
63.07	1.4740	4.2	(3,-3,0,0)
64.02	1.4544	14.5	(3,0,-3,1)
66.21	1.4114	5.0	(3,-3,0,2)
68.29	1.3734	4.8	(1,1,-2,6)

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Energy Properties

Formation Energy/atom

-1.34960

eV/atom

Energy/atom

-6.69222

eV/atom

Energy above Hull

0.0923

eV/atom

Uncorrected Energy

-5.8702

eV/atom

Volume/atom

12.24

Å³

c/a Ratio

1.9183

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009080

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

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

2.6452

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.792%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7102

smaller = more stable mixing

VEC

5.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.413

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.570

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (2)

aaabwzfx aaaeafmc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-859114

Reference Citation

The crystal structure and related material properties of Co2SbO6 were obtained from the Materials Project database (MP-ID: mp-859114, 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_Co2SbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.10236855
_cell_length_b   5.10236855
_cell_length_c   9.78761700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.14898738
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co2SbO6
_chemical_formula_sum   'Co4 Sb2 O12'
_cell_volume   220.34199893
_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  0.83337300  0.16662700  0.50000000  1.0
  Co  Co1  1  0.33337300  0.66662700  0.00000000  1.0
  Co  Co2  1  0.66662700  0.33337300  0.00000000  1.0
  Co  Co3  1  0.16662700  0.83337300  0.50000000  1.0
  Sb  Sb4  1  0.50000000  0.50000000  0.50000000  1.0
  Sb  Sb5  1  0.00000000  0.00000000  0.00000000  1.0
  O  O6  1  0.65069100  0.65069100  0.09977200  1.0
  O  O7  1  0.84930900  0.84930900  0.59977200  1.0
  O  O8  1  0.15069100  0.15069100  0.40022800  1.0
  O  O9  1  0.50052800  0.84927000  0.40117200  1.0
  O  O10  1  0.34930900  0.34930900  0.90022800  1.0
  O  O11  1  0.65073000  0.99947200  0.90117200  1.0
  O  O12  1  0.00052800  0.34927000  0.09882800  1.0
  O  O13  1  0.15073000  0.49947200  0.59882800  1.0
  O  O14  1  0.49947200  0.15073000  0.59882800  1.0
  O  O15  1  0.84927000  0.50052800  0.40117200  1.0
  O  O16  1  0.99947200  0.65073000  0.90117200  1.0
  O  O17  1  0.34927000  0.00052800  0.09882800  1.0

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