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In2GeSe4

Alexandria ALEX

Alex-ID: agm005990412 · Space group: C2/m (#12)

Basic Information

Formula
In2GeSe4
Alex-ID
agm005990412
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.33
ų
Cell a
4.0723
Å
Cell b
6.8748
Å
Cell c
7.8764
Å
α angle
119.96
°
β angle
104.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2GeSe4
Ge
1.00 · 14.3%
Se
4.00 · 57.1%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
-0.3854
eV/atom
Corrected total energy
-26.8168
eV
Raw total energy
-26.8168
eV

Electronic Structure

Indirect band gap
0.3493
eV
Direct band gap
0.7060
eV
DOS at Fermi level
0.0604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

In2Se3 GeSe

Computed at

2023-09-27 14:53:08

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: agm005990412).

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 agm005990412
data_agm005990412
_cell_length_a     4.07229
_cell_length_b     6.87484
_cell_length_c     7.87643
_cell_angle_alpha  119.96403
_cell_angle_beta   104.98185
_cell_angle_gamma  90.00019
_cell_volume       182.33377
_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
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.12145 0.79812 0.24291 1.00000
  Se2 Se 0.87855 0.20188 0.75709 1.00000
  Se3 Se 0.36298 0.71582 0.72596 1.00000
  Se4 Se 0.63702 0.28418 0.27404 1.00000
  In1 In 0.27175 0.25470 0.54350 1.00000
  In2 In 0.72825 0.74530 0.45650 1.00000
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