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Mg4GeTe8

Alexandria ALEX

Alex-ID: agm097750801 · Space group: P1 (#1)

Basic Information

Formula
Mg4GeTe8
Alex-ID
agm097750801
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
479.69
ų
Cell a
4.3910
Å
Cell b
11.3587
Å
Cell c
11.4024
Å
α angle
57.82
°
β angle
92.92
°
γ angle
94.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4GeTe8
Mg
4.00 · 30.8%
Ge
1.00 · 7.7%
Te
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1579
eV/atom
Formation energy
-0.3981
eV/atom
Corrected total energy
-41.3039
eV
Raw total energy
-41.3039
eV

Electronic Structure

Indirect band gap
0.1361
eV
Direct band gap
0.1429
eV
DOS at Fermi level
1.3424
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1832_spg1

Decomposition

GeTe Te MgTe

Computed at

2025-06-16 15:46:13

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: agm097750801).

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 agm097750801
data_agm097750801
_cell_length_a     4.39104
_cell_length_b     11.35868
_cell_length_c     11.40238
_cell_angle_alpha  57.81522
_cell_angle_beta   92.92447
_cell_angle_gamma  94.68439
_cell_volume       479.69233
_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 0.06676 0.25019 0.87374 1.00000
  Mg2 Mg 0.05996 0.47635 0.11766 1.00000
  Mg3 Mg 0.37278 0.28110 0.57277 1.00000
  Mg4 Mg 0.70407 0.13064 0.30722 1.00000
  Ge1 Ge 0.62313 0.99862 0.00397 1.00000
  Te1 Te 0.19315 0.22365 0.12906 1.00000
  Te2 Te 0.60553 0.72256 0.16579 1.00000
  Te3 Te 0.09555 0.66748 0.54528 1.00000
  Te4 Te 0.14025 0.02815 0.82482 1.00000
  Te5 Te 0.62273 0.84895 0.37655 1.00000
  Te6 Te 0.85588 0.30614 0.40685 1.00000
  Te7 Te 0.58505 0.42198 0.70757 1.00000
  Te8 Te 0.57516 0.64420 0.96873 1.00000
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