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CdTe

Elasticity Data ELA

MP-ID: mp-12779 · Space group: P6_3mc (#186)

Basic Information

Formula
CdTe
MP-ID
mp-12779
Elements
2
Sites
4
Density
5.6397
g/cm³
Volume
141.34
ų
Cell a
4.6333
Å
Cell b
4.6333
Å
Cell c
7.6024
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
22.15 4.0125 100.0 (1,0,-1,0)
23.40 3.8012 57.9 (0,0,0,2)
25.09 3.5486 65.9 (1,0,-1,1)
32.44 2.7596 37.5 (1,0,-1,2)
38.87 2.3166 91.9 (2,-1,-1,0)
42.18 2.1426 93.7 (1,0,-1,3)
45.20 2.0063 14.8 (2,0,-2,0)
45.87 1.9782 56.4 (2,-1,-1,2)
46.83 1.9399 12.0 (2,0,-2,1)
51.51 1.7743 9.9 (2,0,-2,2)
58.69 1.5730 34.4 (2,0,-2,3)
61.10 1.5166 11.8 (3,-1,-2,0)
62.44 1.4873 9.9 (3,-1,-2,1)
65.67 1.4218 23.9 (1,0,-1,5)
66.36 1.4086 9.1 (3,-1,-2,2)
70.39 1.3375 15.3 (3,0,-3,0)
72.66 1.3014 35.9 (3,-1,-2,3)
74.95 1.2671 2.2 (0,0,0,6)
75.33 1.2617 12.5 (3,0,-3,2)
79.02 1.2118 14.0 (2,0,-2,5)
79.29 1.2083 2.8 (1,0,-1,6)
83.45 1.1583 9.7 (4,-2,-2,0)
87.69 1.1129 4.4 (4,-1,-3,0)
87.81 1.1117 9.0 (2,-1,-1,6)
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Energy Properties

Formation Energy/atom
-0.55813
eV/atom
Energy/atom
-23.31923
eV/atom
Energy above Hull
0.0026
eV/atom
Uncorrected Energy
-23.3192
eV/atom
Volume/atom
35.33
ų
c/a Ratio
1.6408

Electronic Properties

Metallic
Non-metal
Band Gap
0.619
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
34.727
GPa
GVRH
13.496
GPa
Young's Modulus E
35.845
GPa
Poisson Ratio ν
0.328
Pugh Ratio K/G
2.573
Vickers Hardness Est.
0.034
GPa
Ductility
Brittle
Anisotropy
0.201
Lame λ
25.730
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cd · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2010
Homogeneous Poisson ν
0.3280
Debye Temperature
202.5
K
Sound Velocity
1,734.2
m/s
Homogeneity
0.3280

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-12779
Reference Citation

The crystal structure and related material properties of CdTe were obtained from the Materials Project database (MP-ID: mp-12779, 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_CdTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63326713
_cell_length_b   4.63326718
_cell_length_c   7.60243218
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999973
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdTe
_chemical_formula_sum   'Cd2 Te2'
_cell_volume   141.33765197
_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
  Cd  Cd0  1  0.33333300  0.66666700  0.00036456  1.0
  Cd  Cd1  1  0.66666700  0.33333300  0.50036456  1.0
  Te  Te2  1  0.33333300  0.66666700  0.37463544  1.0
  Te  Te3  1  0.66666700  0.33333300  0.87463544  1.0
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