Basic Information
Formula
ZrTe2
MP-ID
mp-1018107
Elements
2
Sites
3
Density
5.9157
g/cm³
Volume
97.24
ų
Cell a
4.0113
Å
Cell b
4.0125
Å
Cell c
6.9778
Å
α Angle
90.01
°
β Angle
89.96
°
γ Angle
120.02
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.69 | 6.9778 | 57.4 | (0,0,0,1) |
| 25.53 | 3.4889 | 32.9 | (0,0,0,2) |
| 25.64 | 3.4748 | 1.2 | (1,-1,0,0) |
| 25.64 | 3.4741 | 1.2 | (0,1,-1,0) |
| 25.65 | 3.4731 | 1.2 | (1,0,-1,0) |
| 28.70 | 3.1110 | 100.0 | (1,-1,0,1) |
| 28.70 | 3.1104 | 99.9 | (0,1,-1,1) |
| 28.70 | 3.1102 | 14.4 | (1,0,-1,1) |
| 28.71 | 3.1099 | 14.5 | (1,-1,0,-1) |
| 28.71 | 3.1097 | 14.5 | (0,1,-1,-1) |
| 28.72 | 3.1083 | 99.7 | (1,0,-1,-1) |
| 36.49 | 2.4626 | 23.6 | (1,-1,0,2) |
| 36.49 | 2.4624 | 27.7 | (1,0,-1,2) |
| 36.49 | 2.4621 | 23.6 | (0,1,-1,2) |
| 36.50 | 2.4615 | 27.6 | (0,1,-1,-2) |
| 36.50 | 2.4614 | 27.6 | (1,-1,0,-2) |
| 36.52 | 2.4605 | 23.6 | (1,0,-1,-2) |
| 38.71 | 2.3259 | 5.4 | (0,0,0,3) |
| 45.20 | 2.0062 | 34.3 | (1,-2,1,0) |
| 45.21 | 2.0056 | 34.3 | (2,-1,-1,0) |
| 45.22 | 2.0053 | 34.2 | (1,1,-2,0) |
| 47.00 | 1.9333 | 4.4 | (1,-1,0,3) |
| 47.00 | 1.9333 | 23.6 | (1,0,-1,3) |
| 47.01 | 1.9330 | 4.4 | (0,1,-1,3) |
Energy Properties
Formation Energy/atom
-1.06847
eV/atom
Energy/atom
-25.59655
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.5966
eV/atom
Volume/atom
32.41
ų
c/a Ratio
1.7396
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
13.477
GPa
GVRH
13.397
GPa
Young's Modulus E
30.188
GPa
Poisson Ratio ν
0.127
Pugh Ratio K/G
1.006
Vickers Hardness Est.
6.064
GPa
Ductility
Ductile
Anisotropy
4.018
Lame λ
4.546
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
4.0180
Homogeneous Poisson ν
0.1270
Debye Temperature
240.2
K
Sound Velocity
1,649.2
m/s
Homogeneity
0.1270
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018107
Reference Citation
The crystal structure and related material properties of ZrTe2 were obtained from the Materials Project database (MP-ID: mp-1018107, 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_ZrTe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01125692
_cell_length_b 4.01248422
_cell_length_c 6.97783414
_cell_angle_alpha 90.00632444
_cell_angle_beta 89.95936919
_cell_angle_gamma 120.02206477
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrTe2
_chemical_formula_sum 'Zr1 Te2'
_cell_volume 97.24076355
_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 0.00000000 -0.00000000 -0.00000000 1.0
Te Te1 1 0.66655417 0.33333759 0.74681189 1.0
Te Te2 1 0.33344583 0.66666241 0.25318811 1.0
