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MgSiTe

Alexandria ALEX

Alex-ID: agm002099343 · Space group: Cm (#8)

Basic Information

Formula
MgSiTe
Alex-ID
agm002099343
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
343.07
ų
Cell a
7.4518
Å
Cell b
4.0575
Å
Cell c
12.2405
Å
α angle
90.00
°
β angle
112.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSiTe
Mg
4.00 · 33.3%
Si
4.00 · 33.3%
Te
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3324
eV/atom
Formation energy
-0.2540
eV/atom
Corrected total energy
-43.6852
eV
Raw total energy
-43.6852
eV

Electronic Structure

Indirect band gap
1.0778
eV
Direct band gap
1.3666
eV
DOS at Fermi level
-0.0028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5394_spg8

Decomposition

Si MgTe

Computed at

2021-11-11 04:32:06.558529

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: agm002099343).

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 agm002099343
data_agm002099343
_cell_length_a     7.45181
_cell_length_b     4.05745
_cell_length_c     12.24048
_cell_angle_alpha  90.00000
_cell_angle_beta   112.03345
_cell_angle_gamma  90.00000
_cell_volume       343.06525
_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 0.60144 0.00000 0.02154 1.00000
  Mg2 Mg 0.60144 0.50000 0.52154 1.00000
  Mg3 Mg 0.94133 0.00000 0.34899 1.00000
  Mg4 Mg 0.94133 0.50000 0.84899 1.00000
  Si1 Si 0.37731 0.00000 0.79511 1.00000
  Si2 Si 0.37731 0.50000 0.29511 1.00000
  Si3 Si 0.19373 0.00000 0.24559 1.00000
  Si4 Si 0.19373 0.50000 0.74559 1.00000
  Te1 Te 0.98205 0.00000 0.02040 1.00000
  Te2 Te 0.98205 0.50000 0.52040 1.00000
  Te3 Te 0.63901 0.00000 0.69535 1.00000
  Te4 Te 0.63901 0.50000 0.19535 1.00000
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