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MgGeS2

Alexandria ALEX

Alex-ID: agm005802598 · Space group: P1 (#1)

Basic Information

Formula
MgGeS2
Alex-ID
agm005802598
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
169.36
ų
Cell a
3.8928
Å
Cell b
6.6605
Å
Cell c
6.9708
Å
α angle
99.95
°
β angle
72.13
°
γ angle
91.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgGeS2
Mg
2.00 · 25.0%
Ge
2.00 · 25.0%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1592
eV/atom
Formation energy
-1.0380
eV/atom
Corrected total energy
-37.2379
eV
Raw total energy
-34.5840
eV

Electronic Structure

Indirect band gap
0.7036
eV
Direct band gap
1.3174
eV
DOS at Fermi level
-0.0533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2931_spg12

Decomposition

Mg2GeS4 Ge

Computed at

2023-07-14 16:38:08.309628

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: agm005802598).

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 agm005802598
data_agm005802598
_cell_length_a     3.89280
_cell_length_b     6.66053
_cell_length_c     6.97076
_cell_angle_alpha  99.94814
_cell_angle_beta   72.13034
_cell_angle_gamma  91.47735
_cell_volume       169.36129
_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 0.03195 0.15335 0.74888 1.00000
  Mg2 Mg 0.54893 0.66789 0.71145 1.00000
  Ge1 Ge 0.17504 0.00906 0.22933 1.00000
  Ge2 Ge 0.29911 0.62018 0.22463 1.00000
  S1 S 0.94565 0.86110 0.94854 1.00000
  S2 S 0.16195 0.46374 0.49815 1.00000
  S3 S 0.44133 0.37886 0.93381 1.00000
  S4 S 0.65310 0.97572 0.52803 1.00000
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