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Mg2Te

Alexandria ALEX

Alex-ID: agm005446261 · Space group: Cmcm (#63)

Basic Information

Formula
Mg2Te
Alex-ID
agm005446261
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
173.36
ų
Cell a
10.5680
Å
Cell b
10.5680
Å
Cell c
4.0367
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Te
Mg
4.00 · 66.7%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2909
eV/atom
Formation energy
-0.2955
eV/atom
Corrected total energy
-14.4345
eV
Raw total energy
-14.4345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2533
eV
DOS at Fermi level
1.6914
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_25_spg63

Decomposition

MgTe Mg

Computed at

2023-03-21 11:26:01.819399

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: agm005446261).

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 agm005446261
data_agm005446261
_cell_length_a     10.56798
_cell_length_b     10.56798
_cell_length_c     4.03666
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.38515
_cell_volume       173.35719
_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 0.77866 0.22134 0.75000 1.00000
  Mg2 Mg 0.39456 0.60544 0.75000 1.00000
  Mg3 Mg 0.22134 0.77866 0.25000 1.00000
  Mg4 Mg 0.60544 0.39456 0.25000 1.00000
  Te1 Te 0.09674 0.90326 0.75000 1.00000
  Te2 Te 0.90326 0.09674 0.25000 1.00000
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