CoTeO3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-985545 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

CoTeO3

MP-ID

mp-985545

Elements

Sites

Density

7.2142

g/cm³

Volume

53.98

Å³

Cell a

3.7794

Cell b

3.7794

Cell c

3.7794

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 11)

2θ	d (Å)	I	hkl
23.54	3.7794	7.9	(1,0,0)
33.53	2.6724	100.0	(1,1,0)
41.38	2.1820	15.5	(1,1,1)
48.15	1.8897	32.9	(2,0,0)
54.27	1.6902	4.3	(2,1,0)
59.95	1.5429	37.2	(2,1,1)
70.47	1.3362	18.9	(2,2,0)
75.46	1.2598	2.4	(2,2,1)
80.34	1.1952	15.8	(3,1,0)
85.15	1.1395	4.8	(3,1,1)
89.92	1.0910	6.5	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.73396

eV/atom

Energy/atom

-5.75808

eV/atom

Energy above Hull

0.7135

eV/atom

Uncorrected Energy

-5.0183

eV/atom

Volume/atom

10.80

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3666

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006790

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

HEA

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.262%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7138

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Related Tasks

Related computation task IDs (5)

aaadnvza aaadwlhg aaadydvw aaaetdxn aaafczkp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-985545

Reference Citation

The crystal structure and related material properties of CoTeO3 were obtained from the Materials Project database (MP-ID: mp-985545, 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_CoTeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77938100
_cell_length_b   3.77938100
_cell_length_c   3.77938100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoTeO3
_chemical_formula_sum   'Co1 Te1 O3'
_cell_volume   53.98362279
_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
  Co  Co0  1  0.00000000  0.00000000  0.00000000  1.0
  Te  Te1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.00000000  0.00000000  0.50000000  1.0
  O  O3  1  0.00000000  0.50000000  0.00000000  1.0
  O  O4  1  0.50000000  0.00000000  0.00000000  1.0

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