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BaGe5As4

Alexandria ALEX

Alex-ID: agm003653404 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
BaGe5As4
Alex-ID
agm003653404
Elements
3
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
509.03
ų
Cell a
6.8236
Å
Cell b
7.0147
Å
Cell c
10.6346
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaGe5As4
Ba
2.00 · 10.0%
Ge
10.00 · 50.0%
As
8.00 · 40.0%

Energy & Stability

Energy above hull
0.1681
eV/atom
Formation energy
-0.1057
eV/atom
Corrected total energy
-89.3301
eV
Raw total energy
-89.3301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
4.1003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_230_spg59

Decomposition

GeAs Ba(GeAs)2 Ge

Computed at

2022-04-06 14:11:07.663439

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: agm003653404).

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 agm003653404
data_agm003653404
_cell_length_a     6.82358
_cell_length_b     7.01466
_cell_length_c     10.63459
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       509.02516
_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
  Ba1 Ba 0.94781 0.00000 0.00000 1.00000
  Ba2 Ba 0.05219 0.50000 0.50000 1.00000
  Ge1 Ge 0.32356 0.70320 0.77593 1.00000
  Ge2 Ge 0.32356 0.29680 0.77593 1.00000
  Ge3 Ge 0.63817 0.50000 0.00000 1.00000
  Ge4 Ge 0.32356 0.70320 0.22407 1.00000
  Ge5 Ge 0.32356 0.29680 0.22407 1.00000
  Ge6 Ge 0.67644 0.79680 0.27593 1.00000
  Ge7 Ge 0.67644 0.20320 0.27593 1.00000
  Ge8 Ge 0.36183 0.00000 0.50000 1.00000
  Ge9 Ge 0.67644 0.20320 0.72407 1.00000
  Ge10 Ge 0.67644 0.79680 0.72407 1.00000
  As1 As 0.14047 0.00000 0.68918 1.00000
  As2 As 0.42770 0.79800 0.00000 1.00000
  As3 As 0.42770 0.20200 0.00000 1.00000
  As4 As 0.14047 0.00000 0.31082 1.00000
  As5 As 0.85953 0.50000 0.18918 1.00000
  As6 As 0.57230 0.70200 0.50000 1.00000
  As7 As 0.57230 0.29800 0.50000 1.00000
  As8 As 0.85953 0.50000 0.81082 1.00000
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