Zr3TeC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202728 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Zr3TeC

MP-ID

mp-3202728

Elements

Sites

Density

7.2698

g/cm³

Volume

188.80

Å³

Cell a

6.2136

Cell b

6.2136

Cell c

8.9168

α Angle

90.00

β Angle

90.00

γ Angle

146.74

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
14.88	5.9537	2.6	(1,-1,0)
19.91	4.4584	5.3	(0,0,2)
24.95	3.5687	8.5	(1,-1,2)
26.15	3.4077	2.9	(1,0,0)
28.03	3.1831	10.2	(1,0,1)
31.69	2.8237	4.7	(2,-2,1)
33.09	2.7074	69.6	(1,0,2)
33.70	2.6593	46.0	(1,-1,3)
33.84	2.6487	44.4	(2,-1,0)
35.35	2.5390	100.0	(2,-1,1)
36.29	2.4757	72.1	(2,-2,2)
39.58	2.2772	1.9	(2,-1,2)
40.26	2.2399	49.6	(1,0,3)
40.46	2.2292	24.5	(0,0,4)
43.00	2.1033	2.7	(2,-2,3)
45.72	1.9846	4.6	(3,-3,0)
45.86	1.9788	7.1	(3,-2,0)
45.89	1.9775	6.1	(2,-1,3)
46.90	1.9372	12.6	(3,-3,1)
47.04	1.9318	3.4	(3,-2,1)
48.82	1.8655	1.8	(1,0,4)
50.33	1.8131	6.0	(3,-3,2)
50.46	1.8087	6.3	(3,-2,2)
50.46	1.8087	6.3	(2,-3,2)

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Energy Properties

Formation Energy/atom

-0.90656

eV/atom

Energy/atom

-21.62933

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.6293

eV/atom

Volume/atom

18.88

Å³

c/a Ratio

1.4350

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 · 0.600

Element Family

4d-TM

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

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

0.2998

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.061%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5078

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-57.600

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.699

Family

Zr-based Alloy

Matrix Element

Zr · 0.600

Related Tasks

Related computation task IDs (1)

aaahaftw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202728

Reference Citation

The crystal structure and related material properties of Zr3TeC were obtained from the Materials Project database (MP-ID: mp-3202728, 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_Zr3TeC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21358549
_cell_length_b   6.21358526
_cell_length_c   8.91677966
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.74130904
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3TeC
_chemical_formula_sum   'Zr6 Te2 C2'
_cell_volume   188.80170832
_cell_formula_units_Z   2
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  0.37718266  0.62281934  0.04985803  1.0
  Zr  Zr1  1  0.04765164  0.95235036  0.25000000  1.0
  Zr  Zr2  1  0.37718266  0.62281934  0.45014197  1.0
  Zr  Zr3  1  0.62281934  0.37718266  0.54985803  1.0
  Zr  Zr4  1  0.95235036  0.04765164  0.75000000  1.0
  Zr  Zr5  1  0.62281934  0.37718266  0.95014197  1.0
  Te  Te6  1  0.74319247  0.25680953  0.25000000  1.0
  Te  Te7  1  0.25680953  0.74319247  0.75000000  1.0
  C  C8  1  0.00000000  0.00000000  0.00000000  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0

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