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Mg3Te

Alexandria ALEX

Alex-ID: agm005489246 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg3Te
Alex-ID
agm005489246
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
197.36
ų
Cell a
10.8045
Å
Cell b
10.8045
Å
Cell c
10.8045
Å
α angle
156.69
°
β angle
156.69
°
γ angle
33.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Te
Mg
6.00 · 75.0%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2462
eV/atom
Formation energy
-0.1936
eV/atom
Corrected total energy
-17.3994
eV
Raw total energy
-17.3994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0431
eV
DOS at Fermi level
2.2547
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_974_spg139

Decomposition

MgTe Mg

Computed at

2023-03-19 01:19:48.764584

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005489246).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005489246
data_agm005489246
_cell_length_a     10.80450
_cell_length_b     10.80450
_cell_length_c     10.80450
_cell_angle_alpha  156.68731
_cell_angle_beta   156.68731
_cell_angle_gamma  33.20489
_cell_volume       197.35999
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.50000 0.00000 0.50000 1.00000
  Mg3 Mg 0.75000 0.25000 0.50000 1.00000
  Mg4 Mg 0.25000 0.75000 0.50000 1.00000
  Mg5 Mg 0.86809 0.86809 0.00000 1.00000
  Mg6 Mg 0.13191 0.13191 0.00000 1.00000
  Te1 Te 0.60805 0.60805 0.00000 1.00000
  Te2 Te 0.39195 0.39195 0.00000 1.00000
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