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Mg(GeTe3)4

Alexandria ALEX

Alex-ID: agm099449682 · Space group: P1 (#1)

Basic Information

Formula
Mg(GeTe3)4
Alex-ID
agm099449682
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
622.39
ų
Cell a
6.0111
Å
Cell b
10.2225
Å
Cell c
10.4246
Å
α angle
89.37
°
β angle
80.98
°
γ angle
79.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(GeTe3)4
Mg
1.00 · 5.9%
Ge
4.00 · 23.5%
Te
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1443
eV/atom
Formation energy
-0.0040
eV/atom
Corrected total energy
-57.8322
eV
Raw total energy
-57.8322
eV

Electronic Structure

Indirect band gap
0.4147
eV
Direct band gap
0.6362
eV
DOS at Fermi level
-0.1342
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_980_spg1

Decomposition

GeTe Te MgTe

Computed at

2025-04-22 08:20:23

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: agm099449682).

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 agm099449682
data_agm099449682
_cell_length_a     6.01106
_cell_length_b     10.22246
_cell_length_c     10.42464
_cell_angle_alpha  89.37141
_cell_angle_beta   80.98298
_cell_angle_gamma  79.71500
_cell_volume       622.39417
_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 0.55744 0.18926 0.21702 1.00000
  Ge1 Ge 0.87393 0.88305 0.11975 1.00000
  Ge2 Ge 0.73211 0.62668 0.88680 1.00000
  Ge3 Ge 0.96508 0.97605 0.63099 1.00000
  Ge4 Ge 0.79979 0.45187 0.56623 1.00000
  Te1 Te 0.53243 0.30148 0.94636 1.00000
  Te2 Te 0.47310 0.91586 0.01479 1.00000
  Te3 Te 0.58459 0.24408 0.50799 1.00000
  Te4 Te 0.69803 0.81782 0.55043 1.00000
  Te5 Te 0.51667 0.92185 0.32614 1.00000
  Te6 Te 0.78394 0.43273 0.25690 1.00000
  Te7 Te 0.53375 0.07258 0.78144 1.00000
  Te8 Te 0.32832 0.50419 0.61590 1.00000
  Te9 Te 0.07954 0.19128 0.16813 1.00000
  Te10 Te 0.00009 0.60393 0.07793 1.00000
  Te11 Te 0.94828 0.36089 0.80200 1.00000
  Te12 Te 0.09288 0.75640 0.78121 1.00000
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