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MgGeSe2

Alexandria ALEX

Alex-ID: agm005802584 · Space group: P-1 (#2)

Basic Information

Formula
MgGeSe2
Alex-ID
agm005802584
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
188.67
ų
Cell a
3.9959
Å
Cell b
6.7469
Å
Cell c
7.1928
Å
α angle
76.70
°
β angle
91.28
°
γ angle
90.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgGeSe2
Mg
2.00 · 25.0%
Ge
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1505
eV/atom
Formation energy
-0.6063
eV/atom
Corrected total energy
-31.2363
eV
Raw total energy
-31.2363
eV

Electronic Structure

Indirect band gap
0.8534
eV
Direct band gap
1.2402
eV
DOS at Fermi level
-0.0150
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8404_spg10

Decomposition

GeSe MgSe

Computed at

2023-07-14 16:32:26.961422

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: agm005802584).

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 agm005802584
data_agm005802584
_cell_length_a     3.99590
_cell_length_b     6.74687
_cell_length_c     7.19281
_cell_angle_alpha  76.69881
_cell_angle_beta   91.28366
_cell_angle_gamma  90.28904
_cell_volume       188.66776
_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 0.97046 0.20387 0.72782 1.00000
  Mg2 Mg 0.46964 0.70381 0.72775 1.00000
  Ge1 Ge 0.48124 0.94068 0.16180 1.00000
  Ge2 Ge 0.45803 0.46651 0.29390 1.00000
  Se1 Se 0.97611 0.81500 0.94636 1.00000
  Se2 Se 0.96198 0.59258 0.50930 1.00000
  Se3 Se 0.48339 0.30087 0.95675 1.00000
  Se4 Se 0.45620 0.10658 0.49914 1.00000
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