Ba2CuTeO6

High-Entropy Materials HEA

MP-ID: mp-10335 · Space group: I4/m (#87)

Materials Project API

Basic Information

Formula

Ba2CuTeO6

MP-ID

mp-10335

Elements

Sites

Density

6.8152

g/cm³

Volume

136.88

Å³

Cell a

5.5972

Cell b

5.5973

Cell c

5.8957

α Angle

118.35

β Angle

118.35

γ Angle

89.98

Space Group

I4/m

Point Group

4/m

Crystal System

Tetragonal

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
18.83	4.7133	14.5	(0,1,0)
18.83	4.7132	7.3	(1,0,0)
18.83	4.7132	7.3	(1,0,-1)
20.33	4.3692	1.3	(0,0,1)
22.46	3.9584	1.3	(1,1,-1)
22.47	3.9572	1.3	(1,-1,0)
30.47	2.9336	100.0	(1,1,0)
30.47	2.9335	100.0	(1,1,-2)
30.48	2.9331	100.0	(1,-1,1)
30.48	2.9331	100.0	(1,-1,-1)
31.98	2.7986	87.3	(0,2,-1)
31.98	2.7986	87.3	(2,0,-1)
34.72	2.5839	1.1	(0,1,1)
34.72	2.5839	1.1	(1,0,1)
37.37	2.4067	2.8	(1,2,-1)
37.37	2.4061	2.8	(2,-1,0)
38.19	2.3566	16.3	(0,2,0)
38.19	2.3566	8.1	(2,0,0)
38.19	2.3566	8.1	(2,0,-2)
41.33	2.1846	70.5	(0,0,2)
45.85	1.9792	52.9	(2,2,-2)
45.86	1.9786	52.9	(2,-2,0)
53.19	1.7221	39.9	(0,2,1)
53.19	1.7221	20.0	(2,0,1)

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Energy Properties

Formation Energy/atom

-2.15917

eV/atom

Energy/atom

-6.23599

eV/atom

Energy above Hull

0.0184

eV/atom

Uncorrected Energy

-5.8238

eV/atom

Volume/atom

13.69

Å³

c/a Ratio

1.0533

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9986

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.007300

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

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

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

58.340%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0394

smaller = more stable mixing

VEC

4.300

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (6)

aaadisyg aaadnbsx aaadrexk aaadxhrs aaaetpor aaafcrqz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10335

Reference Citation

The crystal structure and related material properties of Ba2CuTeO6 were obtained from the Materials Project database (MP-ID: mp-10335, 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_Ba2CuTeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.59716541
_cell_length_b   5.59727642
_cell_length_c   5.89571359
_cell_angle_alpha   118.34855050
_cell_angle_beta   118.34793103
_cell_angle_gamma   89.98263460
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CuTeO6
_chemical_formula_sum   'Ba2 Cu1 Te1 O6'
_cell_volume   136.88339784
_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
  Ba  Ba0  1  0.74999983  0.24999983  0.49999965  1.0
  Ba  Ba1  1  0.25000017  0.75000017  0.50000035  1.0
  Cu  Cu2  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Te  Te3  1  0.50000000  0.50000000  -0.00000000  1.0
  O  O4  1  0.73857819  0.75601080  0.00000000  1.0
  O  O5  1  0.24400623  0.73856071  -0.00000000  1.0
  O  O6  1  0.75599377  0.26143929  0.00000000  1.0
  O  O7  1  0.26142181  0.24398920  -0.00000000  1.0
  O  O8  1  0.28108839  0.28108839  0.56217578  1.0
  O  O9  1  0.71891161  0.71891161  0.43782422  1.0

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