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Mg4Te3S

Alexandria ALEX

Alex-ID: agm005288568 · Space group: Pmm2 (#25)

Basic Information

Formula
Mg4Te3S
Alex-ID
agm005288568
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
249.47
ų
Cell a
4.4524
Å
Cell b
6.2453
Å
Cell c
8.9717
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Te3S
Mg
4.00 · 50.0%
Te
3.00 · 37.5%
S
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-1.0672
eV/atom
Corrected total energy
-28.4685
eV
Raw total energy
-27.8050
eV

Electronic Structure

Indirect band gap
1.8042
eV
Direct band gap
1.8759
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_184_spg25

Decomposition

MgTe MgS

Computed at

2023-04-21 01:13:11.253113

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: agm005288568).

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 agm005288568
data_agm005288568
_cell_length_a     4.45241
_cell_length_b     6.24529
_cell_length_c     8.97166
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.47158
_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 0.98169 0.72592 1.00000
  Mg2 Mg 0.50000 0.48487 0.00000 1.00000
  Mg3 Mg 0.00000 0.98169 0.27408 1.00000
  Mg4 Mg 0.50000 0.54649 0.50000 1.00000
  Te1 Te 0.50000 0.25109 0.73568 1.00000
  Te2 Te 0.00000 0.75484 0.00000 1.00000
  Te3 Te 0.50000 0.25109 0.26432 1.00000
  S1 S 0.00000 0.74823 0.50000 1.00000
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