Zr6Ga2Te

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202366 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

Zr6Ga2Te

MP-ID

mp-3202366

Elements

Sites

Density

7.0534

g/cm³

Volume

191.73

Å³

Cell a

7.5965

Cell b

7.5965

Cell c

3.8364

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6

Point Group

-6

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
13.46	6.5788	2.3	(1,0,-1,0)
23.19	3.8364	3.8	(0,0,0,1)
23.42	3.7983	2.1	(2,-1,-1,0)
26.90	3.3141	2.4	(1,0,-1,1)
27.11	3.2894	3.8	(2,0,-2,0)
33.19	2.6992	100.0	(2,-1,-1,1)
35.96	2.4972	88.0	(2,0,-2,1)
36.12	2.4866	54.2	(3,-1,-2,0)
41.16	2.1929	42.0	(3,0,-3,0)
43.37	2.0866	35.7	(3,-1,-2,1)
47.39	1.9182	24.8	(0,0,0,2)
47.77	1.9038	1.4	(3,0,-3,1)
47.90	1.8991	4.4	(4,-2,-2,0)
49.99	1.8246	8.9	(4,-1,-3,0)
53.87	1.7020	2.4	(4,-2,-2,1)
55.45	1.6570	1.0	(2,0,-2,2)
55.79	1.6478	11.7	(4,-1,-3,1)
55.90	1.6447	2.5	(4,0,-4,0)
61.01	1.5188	22.6	(3,-1,-2,2)
61.33	1.5116	2.7	(4,0,-4,1)
61.43	1.5093	4.0	(5,-2,-3,0)
64.55	1.4438	21.4	(3,0,-3,2)
64.96	1.4356	7.7	(5,-1,-4,0)
66.58	1.4045	31.7	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-0.64973

eV/atom

Energy/atom

-21.18323

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.1832

eV/atom

Volume/atom

21.30

Å³

c/a Ratio

0.5050

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.667

Element Family

4d-TM

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

0.9840

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.281%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2831

smaller = more stable mixing

VEC

3.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.232

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.770

Family

Zr-based Alloy

Matrix Element

Zr · 0.667

Related Tasks

Related computation task IDs (1)

aaahaffy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202366

Reference Citation

The crystal structure and related material properties of Zr6Ga2Te were obtained from the Materials Project database (MP-ID: mp-3202366, 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_Zr6Ga2Te
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.59652669
_cell_length_b   7.59652669
_cell_length_c   3.83637436
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999999
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr6Ga2Te
_chemical_formula_sum   'Zr6 Ga2 Te1'
_cell_volume   191.72632485
_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
  Zr  Zr0  1  0.25756413  0.01219431  0.50000000  1.0
  Zr  Zr1  1  0.98780569  0.24536982  0.50000000  1.0
  Zr  Zr2  1  0.75463018  0.74243587  0.50000000  1.0
  Zr  Zr3  1  0.60047859  0.00720781  0.00000000  1.0
  Zr  Zr4  1  0.99279219  0.59327078  0.00000000  1.0
  Zr  Zr5  1  0.40672922  0.39952141  0.00000000  1.0
  Ga  Ga6  1  0.66666700  0.33333300  0.50000000  1.0
  Ga  Ga7  1  0.00000000  0.00000000  0.00000000  1.0
  Te  Te8  1  0.33333300  0.66666700  0.50000000  1.0

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