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GeSbAs

Alexandria ALEX

Alex-ID: agm005694908 · Space group: P1 (#1)

Basic Information

Formula
GeSbAs
Alex-ID
agm005694908
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
171.45
ų
Cell a
4.8737
Å
Cell b
6.3691
Å
Cell c
5.8784
Å
α angle
99.19
°
β angle
107.60
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeSbAs
Ge
2.00 · 33.3%
Sb
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2370
eV/atom
Formation energy
0.2041
eV/atom
Corrected total energy
-25.5541
eV
Raw total energy
-25.5541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1460
eV
DOS at Fermi level
1.6573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10844_spg1

Decomposition

Sb GeAs

Computed at

2023-06-17 11:23:51.904582

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: agm005694908).

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 agm005694908
data_agm005694908
_cell_length_a     4.87372
_cell_length_b     6.36912
_cell_length_c     5.87836
_cell_angle_alpha  99.18967
_cell_angle_beta   107.60277
_cell_angle_gamma  90.09691
_cell_volume       171.45309
_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 0.70964 0.37527 0.70691 1.00000
  Ge2 Ge 0.18473 0.91873 0.66364 1.00000
  Sb1 Sb 0.19867 0.11995 0.11410 1.00000
  Sb2 Sb 0.54684 0.48341 0.11833 1.00000
  As1 As 0.19070 0.51937 0.66177 1.00000
  As2 As 0.61064 0.99009 0.50354 1.00000
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