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Ba5Sb5As2

Alexandria ALEX

Alex-ID: agm005667136 · Space group: C2/m (#12)

Basic Information

Formula
Ba5Sb5As2
Alex-ID
agm005667136
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
439.74
ų
Cell a
4.8255
Å
Cell b
9.2955
Å
Cell c
10.4497
Å
α angle
83.56
°
β angle
76.65
°
γ angle
74.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Sb5As2
Ba
5.00 · 41.7%
Sb
5.00 · 41.7%
As
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0877
eV/atom
Formation energy
-0.8128
eV/atom
Corrected total energy
-49.2787
eV
Raw total energy
-49.2787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

BaSb Ba2Sb3 Ba3As4

Computed at

2023-06-18 20:39:28.536209

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: agm005667136).

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 agm005667136
data_agm005667136
_cell_length_a     4.82546
_cell_length_b     9.29545
_cell_length_c     10.44973
_cell_angle_alpha  83.55519
_cell_angle_beta   76.65056
_cell_angle_gamma  74.95606
_cell_volume       439.74266
_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 0.00000 0.50000 0.50000 1.00000
  Ba2 Ba 0.69797 0.68746 0.91660 1.00000
  Ba3 Ba 0.37881 0.93247 0.30990 1.00000
  Ba4 Ba 0.62119 0.06753 0.69010 1.00000
  Ba5 Ba 0.30203 0.31254 0.08340 1.00000
  Sb1 Sb 0.70911 0.22494 0.35684 1.00000
  Sb2 Sb 0.93804 0.29911 0.82481 1.00000
  Sb3 Sb 0.06196 0.70089 0.17519 1.00000
  Sb4 Sb 0.29089 0.77506 0.64316 1.00000
  Sb5 Sb 0.00000 0.00000 0.00000 1.00000
  As1 As 0.37811 0.48978 0.75401 1.00000
  As2 As 0.62189 0.51022 0.24599 1.00000
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