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ZnTe

Elasticity Data ELA

MP-ID: mp-8884 · Space group: P6_3mc (#186)

Basic Information

Formula
ZnTe
MP-ID
mp-8884
Elements
2
Sites
4
Density
5.6102
g/cm³
Volume
114.26
ų
Cell a
4.3080
Å
Cell b
4.3080
Å
Cell c
7.1087
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
23.85 3.7309 71.8 (1,0,-1,0)
23.85 3.7309 35.9 (0,1,-1,0)
25.05 3.5543 66.5 (0,0,0,2)
26.99 3.3035 33.4 (1,0,-1,1)
26.99 3.3035 66.7 (1,-1,0,1)
34.86 2.5734 42.0 (1,0,-1,2)
41.94 2.1540 31.8 (2,-1,-1,0)
41.94 2.1540 63.7 (1,1,-2,0)
45.34 2.0002 100.0 (1,0,-1,3)
48.82 1.8654 5.1 (2,0,-2,0)
48.82 1.8654 5.1 (2,-2,0,0)
48.82 1.8654 5.1 (0,2,-2,0)
49.48 1.8421 20.5 (2,-1,-1,2)
49.48 1.8421 41.0 (1,1,-2,2)
50.59 1.8043 5.9 (2,0,-2,1)
50.59 1.8043 5.9 (2,-2,0,1)
50.59 1.8043 5.9 (0,2,-2,1)
51.42 1.7772 1.3 (0,0,0,4)
55.64 1.6518 3.6 (2,0,-2,2)
55.64 1.6518 3.6 (2,-2,0,2)
55.64 1.6518 3.6 (0,2,-2,2)
57.44 1.6044 1.4 (1,0,-1,4)
63.47 1.4657 23.7 (2,0,-2,3)
63.47 1.4657 11.9 (0,2,-2,3)
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Energy Properties

Formation Energy/atom
-0.67891
eV/atom
Energy/atom
-2.88044
eV/atom
Energy above Hull
0.0053
eV/atom
Uncorrected Energy
-17.7233
eV/atom
Volume/atom
28.56
ų
c/a Ratio
1.6501

Electronic Properties

Metallic
Non-metal
Band Gap
1.100
eV
Direct Gap
Yes
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
42.546
GPa
GVRH
22.507
GPa
Young's Modulus E
57.399
GPa
Poisson Ratio ν
0.275
Pugh Ratio K/G
1.890
Vickers Hardness Est.
2.869
GPa
Ductility
Brittle
Anisotropy
0.222
Lame λ
27.541
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2220
Homogeneous Poisson ν
0.2750
Debye Temperature
311.5
K
Sound Velocity
2,230.3
m/s
Homogeneity
0.2750

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8884
Reference Citation

The crystal structure and related material properties of ZnTe were obtained from the Materials Project database (MP-ID: mp-8884, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_ZnTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.30804018
_cell_length_b   4.30803886
_cell_length_c   7.10867410
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000228
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnTe
_chemical_formula_sum   'Zn2 Te2'
_cell_volume   114.25588632
_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
  Zn  Zn0  1  0.33333300  0.66666700  0.00103504  1.0
  Zn  Zn1  1  0.66666700  0.33333300  0.50103504  1.0
  Te  Te2  1  0.33333300  0.66666700  0.37396496  1.0
  Te  Te3  1  0.66666700  0.33333300  0.87396496  1.0
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