Cu(TeO3)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-756573 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Cu(TeO3)4

MP-ID

mp-756573

Elements

Sites

Density

5.9588

g/cm³

Volume

213.45

Å³

Cell a

5.2172

Cell b

5.4315

Cell c

7.5432

α Angle

86.95

β Angle

89.88

γ Angle

89.89

Space Group

Point Group

Crystal System

Triclinic

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
11.75	7.5325	5.4	(0,0,1)
16.34	5.4237	5.8	(0,1,0)
17.00	5.2172	5.5	(1,0,0)
19.65	4.5170	2.5	(0,1,1)
20.68	4.2943	3.8	(0,1,-1)
20.69	4.2930	3.7	(1,0,1)
20.73	4.2848	3.7	(1,0,-1)
23.62	3.7662	98.3	(0,0,2)
23.64	3.7632	100.0	(1,1,0)
23.68	3.7568	99.2	(1,-1,0)
26.06	3.4194	3.0	(1,1,1)
26.13	3.4104	2.5	(1,-1,-1)
26.89	3.3159	2.7	(1,1,-1)
26.89	3.3153	3.3	(1,-1,1)
28.12	3.1737	1.5	(0,1,2)
29.22	3.0567	1.3	(1,0,2)
29.27	3.0507	1.6	(1,0,-2)
29.59	3.0191	1.3	(0,1,-2)
33.00	2.7147	54.5	(1,1,2)
33.03	2.7119	54.1	(0,2,0)
33.08	2.7082	54.7	(1,-1,-2)
34.31	2.6139	39.5	(1,-1,2)
34.33	2.6124	39.0	(1,1,-2)
34.38	2.6086	39.0	(2,0,0)

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Energy Properties

Formation Energy/atom

-1.24245

eV/atom

Energy/atom

-5.71586

eV/atom

Energy above Hull

0.0938

eV/atom

Uncorrected Energy

-5.2309

eV/atom

Volume/atom

12.56

Å³

c/a Ratio

1.4458

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0297

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000140

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.706

Element Family

Metalloid-Nonmetal

Solute Fraction

0.294

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7530

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.2602

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.806%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6303

smaller = more stable mixing

VEC

4.412

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6854

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.547

Family

O-rich Multi-Component

Matrix Element

O · 0.706

Related Tasks

Related computation task IDs (1)

aaadbrrf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756573

Reference Citation

The crystal structure and related material properties of Cu(TeO3)4 were obtained from the Materials Project database (MP-ID: mp-756573, 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_Cu(TeO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21718600
_cell_length_b   5.43144613
_cell_length_c   7.54318064
_cell_angle_alpha   86.94717864
_cell_angle_beta   89.87712418
_cell_angle_gamma   89.89496455
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu(TeO3)4
_chemical_formula_sum   'Cu1 Te4 O12'
_cell_volume   213.44594115
_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  0.00122200  0.52170800  0.25529400  1.0
  Te  Te1  1  0.00177700  0.98329200  0.98196500  1.0
  Te  Te2  1  0.49876600  0.47710100  0.49842800  1.0
  Te  Te3  1  0.00411100  0.97573100  0.49381600  1.0
  Te  Te4  1  0.49678900  0.47286600  0.98131700  1.0
  O  O5  1  0.69828000  0.77570700  0.42847600  1.0
  O  O6  1  0.87560500  0.97813700  0.73771300  1.0
  O  O7  1  0.69418000  0.17250400  0.04835000  1.0
  O  O8  1  0.81436300  0.29177500  0.42140800  1.0
  O  O9  1  0.18903300  0.28846600  0.92663800  1.0
  O  O10  1  0.62652800  0.47531600  0.73931900  1.0
  O  O11  1  0.37361000  0.47170600  0.23919500  1.0
  O  O12  1  0.81024200  0.66366600  0.05099900  1.0
  O  O13  1  0.18641100  0.66010900  0.54522400  1.0
  O  O14  1  0.30596600  0.78135800  0.92779800  1.0
  O  O15  1  0.10948900  0.96429900  0.23692000  1.0
  O  O16  1  0.31362700  0.16485800  0.54644000  1.0

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