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BaAgSb

Alexandria ALEX

Alex-ID: agm005595040 · Space group: P-6m2 (#187)

Basic Information

Formula
BaAgSb
Alex-ID
agm005595040
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
292.95
ų
Cell a
4.8850
Å
Cell b
4.8850
Å
Cell c
14.1754
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAgSb
Ba
3.00 · 33.3%
Ag
3.00 · 33.3%
Sb
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-0.7720
eV/atom
Corrected total energy
-33.6376
eV
Raw total energy
-33.6376
eV

Electronic Structure

Indirect band gap
0.0975
eV
Direct band gap
0.2553
eV
DOS at Fermi level
0.7458
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_34_spg187

Decomposition

BaAgSb

Computed at

2023-06-16 19:43:19.751076

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: agm005595040).

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 agm005595040
data_agm005595040
_cell_length_a     4.88497
_cell_length_b     4.88503
_cell_length_c     14.17543
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00002
_cell_angle_gamma  119.99962
_cell_volume       292.95249
_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 0.49459 0.98917 0.00000 1.00000
  Ba2 Ba 0.49471 0.98941 0.66563 1.00000
  Ba3 Ba 0.49472 0.98941 0.33437 1.00000
  Ag1 Ag 0.82800 0.65599 0.16757 1.00000
  Ag2 Ag 0.82800 0.65599 0.83243 1.00000
  Ag3 Ag 0.16149 0.32298 0.50000 1.00000
  Sb1 Sb 0.16131 0.32263 0.16915 1.00000
  Sb2 Sb 0.16131 0.32263 0.83085 1.00000
  Sb3 Sb 0.82814 0.65628 0.50000 1.00000
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