CuTeO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-755455 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

CuTeO4

MP-ID

mp-755455

Elements

Sites

Density

5.0728

g/cm³

Volume

83.52

Å³

Cell a

3.0062

Cell b

5.3558

Cell c

5.6385

α Angle

66.93

β Angle

90.00

γ Angle

90.00

Space Group

P2/m

Point Group

2/m

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
17.09	5.1875	13.1	(0,0,1)
18.00	4.9273	9.2	(0,1,0)
19.38	4.5794	100.0	(0,1,1)
29.49	3.0287	30.1	(0,1,-1)
29.72	3.0062	2.2	(1,0,0)
34.48	2.6010	31.4	(1,0,1)
34.58	2.5937	9.5	(0,0,2)
34.96	2.5663	19.8	(1,1,0)
35.73	2.5131	6.7	(1,1,1)
36.47	2.4637	17.5	(0,2,0)
39.35	2.2897	10.1	(0,2,2)
44.30	2.0448	28.4	(1,1,2)
45.46	1.9954	1.3	(0,1,-2)
45.46	1.9951	15.5	(1,2,1)
46.60	1.9490	2.8	(0,2,-1)
48.48	1.8776	4.1	(0,1,3)
50.08	1.8215	2.8	(1,2,2)
51.29	1.7811	1.1	(0,2,3)
51.35	1.7793	5.1	(0,3,1)
55.25	1.6625	11.9	(1,1,-2)
56.25	1.6354	8.8	(1,2,-1)
60.41	1.5324	9.2	(1,2,3)
60.46	1.5312	1.8	(1,3,1)
60.67	1.5265	3.6	(0,3,3)

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Energy Properties

Formation Energy/atom

-1.20820

eV/atom

Energy/atom

-5.71393

eV/atom

Energy above Hull

0.0291

eV/atom

Uncorrected Energy

-5.2559

eV/atom

Volume/atom

13.92

Å³

c/a Ratio

1.8756

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2280

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002730

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

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.404%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6813

smaller = more stable mixing

VEC

5.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.566

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (5)

aaadazli aaadomif aaadvzid aaaespzr aaafbobc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-755455

Reference Citation

The crystal structure and related material properties of CuTeO4 were obtained from the Materials Project database (MP-ID: mp-755455, 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_CuTeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.00617800
_cell_length_b   5.35575400
_cell_length_c   5.63851330
_cell_angle_alpha   66.92685374
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuTeO4
_chemical_formula_sum   'Cu1 Te1 O4'
_cell_volume   83.51995302
_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
  Cu  Cu0  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  0.59615100  0.68165500  1.0
  O  O3  1  0.50000000  0.86726400  0.23896400  1.0
  O  O4  1  0.00000000  0.40384900  0.31834500  1.0
  O  O5  1  0.50000000  0.13273600  0.76103600  1.0

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