Navigation

HEAS Data Platform · Materials Science Database

BaAgAs

Alexandria ALEX

Alex-ID: agm002136187 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
BaAgAs
Alex-ID
agm002136187
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
247.40
ų
Cell a
4.7187
Å
Cell b
7.7807
Å
Cell c
7.7807
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAgAs
As
3.00 · 33.3%
Ba
3.00 · 33.3%
Ag
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1145
eV/atom
Formation energy
-0.6733
eV/atom
Corrected total energy
-34.3302
eV
Raw total energy
-34.3302
eV

Electronic Structure

Indirect band gap
0.3845
eV
Direct band gap
0.4309
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

BaAgAs

Computed at

2018-06-01 14:53:26

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: agm002136187).

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 agm002136187
data_agm002136187
_cell_length_a     4.71872
_cell_length_b     7.78071
_cell_length_c     7.78071
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       247.39613
_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
  As1 As 0.50000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.66667 0.33333 1.00000
  As3 As 0.00000 0.33333 0.66667 1.00000
  Ba1 Ba 0.50000 0.00000 0.58469 1.00000
  Ba2 Ba 0.50000 0.58469 0.00000 1.00000
  Ba3 Ba 0.50000 0.41531 0.41531 1.00000
  Ag1 Ag 0.00000 1.00000 0.24164 1.00000
  Ag2 Ag 0.00000 0.24164 1.00000 1.00000
  Ag3 Ag 0.00000 0.75836 0.75836 1.00000
Get direct link