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Mg3Te2

Alexandria ALEX

Alex-ID: agm005506035 · Space group: Fdd2 (#43)

Basic Information

Formula
Mg3Te2
Alex-ID
agm005506035
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
266.12
ų
Cell a
9.5248
Å
Cell b
7.5456
Å
Cell c
7.1461
Å
α angle
80.78
°
β angle
51.44
°
γ angle
47.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Te2
Mg
6.00 · 60.0%
Te
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2721
eV/atom
Formation energy
-0.4316
eV/atom
Corrected total energy
-26.4504
eV
Raw total energy
-26.4504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1360
eV
DOS at Fermi level
2.5970
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_101_spg43

Decomposition

MgTe Mg

Computed at

2023-03-20 07:15:20.913752

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: agm005506035).

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 agm005506035
data_agm005506035
_cell_length_a     9.52475
_cell_length_b     7.54562
_cell_length_c     7.14612
_cell_angle_alpha  80.77837
_cell_angle_beta   51.44151
_cell_angle_gamma  47.78011
_cell_volume       266.12361
_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 0.74729 0.48085 0.31711 1.00000
  Mg2 Mg 0.45475 0.31711 0.48085 1.00000
  Mg3 Mg 0.76915 0.50271 0.79525 1.00000
  Mg4 Mg 0.93289 0.79525 0.50271 1.00000
  Mg5 Mg 0.05496 0.94504 0.94504 1.00000
  Mg6 Mg 0.30496 0.19504 0.19504 1.00000
  Te1 Te 0.25136 0.83829 0.41871 1.00000
  Te2 Te 0.49165 0.41871 0.83829 1.00000
  Te3 Te 0.41171 0.99864 0.75835 1.00000
  Te4 Te 0.83129 0.75835 0.99864 1.00000
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