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Mg5Te4Se

Alexandria ALEX

Alex-ID: agm022073735 · Space group: Imm2 (#44)

Basic Information

Formula
Mg5Te4Se
Alex-ID
agm022073735
Elements
3
Sites
10
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
328.91
ų
Cell a
12.0298
Å
Cell b
12.0298
Å
Cell c
12.0298
Å
α angle
158.34
°
β angle
149.16
°
γ angle
38.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Te4Se
Mg
5.00 · 50.0%
Te
4.00 · 40.0%
Se
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.9453
eV/atom
Corrected total energy
-33.4833
eV
Raw total energy
-33.4833
eV

Electronic Structure

Indirect band gap
2.1056
eV
Direct band gap
2.1056
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_29_spg44

Decomposition

MgTe MgSe

Computed at

2024-12-31 11:26:36

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: agm022073735).

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 agm022073735
data_agm022073735
_cell_length_a     12.02979
_cell_length_b     12.02979
_cell_length_c     12.02979
_cell_angle_alpha  158.34202
_cell_angle_beta   149.16026
_cell_angle_gamma  38.00025
_cell_volume       328.91487
_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 0.39965 0.40723 0.99242 1.00000
  Mg2 Mg 0.79191 0.79974 0.99217 1.00000
  Mg3 Mg 0.19243 0.20026 0.99217 1.00000
  Mg4 Mg 0.58519 0.59277 0.99242 1.00000
  Mg5 Mg 0.02990 0.00000 0.02990 1.00000
  Te1 Te 0.65635 0.90354 0.75281 1.00000
  Te2 Te 0.05452 0.30322 0.75130 1.00000
  Te3 Te 0.44808 0.69678 0.75130 1.00000
  Te4 Te 0.84927 0.09646 0.75281 1.00000
  Se1 Se 0.24954 0.50000 0.74954 1.00000
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