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Mg5Te3

Alexandria ALEX

Alex-ID: agm005488689 · Space group: P4/mmm (#123)

Basic Information

Formula
Mg5Te3
Alex-ID
agm005488689
Elements
2
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
202.08
ų
Cell a
3.9760
Å
Cell b
3.9760
Å
Cell c
12.7831
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Te3
Mg
5.00 · 62.5%
Te
3.00 · 37.5%

Energy & Stability

Energy above hull
0.3803
eV/atom
Formation energy
-0.2794
eV/atom
Corrected total energy
-19.6332
eV
Raw total energy
-19.6332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
3.2175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_116_spg123

Decomposition

MgTe Mg

Computed at

2023-03-19 01:18:37.468677

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: agm005488689).

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 agm005488689
data_agm005488689
_cell_length_a     3.97599
_cell_length_b     3.97599
_cell_length_c     12.78309
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.08168
_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 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.00000 0.24542 1.00000
  Mg3 Mg 0.00000 0.00000 0.75458 1.00000
  Mg4 Mg 0.50000 0.50000 0.38285 1.00000
  Mg5 Mg 0.50000 0.50000 0.61715 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.14695 1.00000
  Te3 Te 0.50000 0.50000 0.85305 1.00000
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