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MgTe

Elasticity Data ELA

MP-ID: mp-1039 · Space group: P6_3mc (#186)

Basic Information

Formula
MgTe
MP-ID
mp-1039
Elements
2
Sites
4
Density
3.7172
g/cm³
Volume
135.72
ų
Cell a
4.5902
Å
Cell b
4.5902
Å
Cell c
7.4378
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
22.36 3.9752 45.4 (1,-1,0,0)
22.36 3.9752 22.7 (1,0,-1,0)
23.93 3.7189 55.5 (0,0,0,2)
25.41 3.5059 50.0 (1,-1,0,1)
25.41 3.5059 100.0 (1,0,-1,1)
32.98 2.7158 36.3 (1,0,-1,2)
39.25 2.2951 41.2 (2,-1,-1,0)
39.25 2.2951 20.6 (1,1,-2,0)
43.00 2.1037 64.6 (1,0,-1,3)
45.64 1.9876 10.0 (2,0,-2,0)
46.50 1.9531 36.7 (2,-1,-1,2)
46.50 1.9531 18.4 (1,1,-2,2)
47.34 1.9202 27.6 (2,0,-2,1)
48.99 1.8595 4.7 (0,0,0,4)
52.18 1.7530 9.8 (2,0,-2,2)
54.48 1.6843 5.1 (1,0,-1,4)
59.62 1.5508 24.2 (2,0,-2,3)
61.74 1.5025 5.3 (3,-1,-2,0)
61.74 1.5025 2.7 (2,1,-3,0)
63.13 1.4728 11.6 (3,-2,-1,1)
63.13 1.4728 11.6 (3,-1,-2,1)
64.50 1.4448 8.2 (2,-1,-1,4)
64.50 1.4448 4.1 (1,1,-2,4)
67.19 1.3932 17.3 (1,0,-1,5)
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Energy Properties

Formation Energy/atom
-1.07155
eV/atom
Energy/atom
-3.45843
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.8474
eV/atom
Volume/atom
33.93
ų
c/a Ratio
1.6204

Electronic Properties

Metallic
Non-metal
Band Gap
2.361
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
33.954
GPa
GVRH
12.887
GPa
Young's Modulus E
34.319
GPa
Poisson Ratio ν
0.332
Pugh Ratio K/G
2.635
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.145
Lame λ
25.363
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1450
Homogeneous Poisson ν
0.3320
Debye Temperature
353.6
K
Sound Velocity
2,088.3
m/s
Homogeneity
0.3320

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1039
Reference Citation

The crystal structure and related material properties of MgTe were obtained from the Materials Project database (MP-ID: mp-1039, 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_MgTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59020250
_cell_length_b   4.59020258
_cell_length_c   7.43780571
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000678
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTe
_chemical_formula_sum   'Mg2 Te2'
_cell_volume   135.71852447
_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
  Mg  Mg0  1  0.33333300  0.66666700  0.99599117  1.0
  Mg  Mg1  1  0.66666700  0.33333300  0.49599117  1.0
  Te  Te2  1  0.33333300  0.66666700  0.37400883  1.0
  Te  Te3  1  0.66666700  0.33333300  0.87400883  1.0
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