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Ge(Sb2As)4

Alexandria ALEX

Alex-ID: agm097778014 · Space group: P1 (#1)

Basic Information

Formula
Ge(Sb2As)4
Alex-ID
agm097778014
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
391.12
ų
Cell a
5.2574
Å
Cell b
8.5922
Å
Cell c
9.6746
Å
α angle
64.31
°
β angle
91.43
°
γ angle
84.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge(Sb2As)4
Ge
1.00 · 7.7%
Sb
8.00 · 61.5%
As
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
0.1159
eV/atom
Corrected total energy
-54.6876
eV
Raw total energy
-54.6876
eV

Electronic Structure

Indirect band gap
0.1234
eV
Direct band gap
0.2354
eV
DOS at Fermi level
0.9657
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1385_spg5

Decomposition

SbAs GeAs2 Sb

Computed at

2025-06-21 17:41:13

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: agm097778014).

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 agm097778014
data_agm097778014
_cell_length_a     5.25736
_cell_length_b     8.59221
_cell_length_c     9.67461
_cell_angle_alpha  64.30885
_cell_angle_beta   91.43230
_cell_angle_gamma  84.71749
_cell_volume       391.12162
_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 0.44815 0.93456 0.15978 1.00000
  Sb1 Sb 0.76044 0.22844 0.08624 1.00000
  Sb2 Sb 0.63032 0.61734 0.16711 1.00000
  Sb3 Sb 0.74255 0.67416 0.69634 1.00000
  Sb4 Sb 0.61883 0.18658 0.63753 1.00000
  Sb5 Sb 0.27692 0.73156 0.43501 1.00000
  Sb6 Sb 0.31101 0.32053 0.34277 1.00000
  Sb7 Sb 0.36103 0.35014 0.82156 1.00000
  Sb8 Sb 0.33629 0.87962 0.76712 1.00000
  As1 As 0.08657 0.07439 0.95523 1.00000
  As2 As 0.96922 0.54290 0.98618 1.00000
  As3 As 0.95522 0.50526 0.42355 1.00000
  As4 As 0.00343 0.95453 0.52158 1.00000
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