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BaSrAsH

Alexandria ALEX

Alex-ID: agm005191900 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
BaSrAsH
Alex-ID
agm005191900
Elements
4
Sites
8
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
245.28
ų
Cell a
5.1636
Å
Cell b
5.1636
Å
Cell c
10.6226
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSrAsH
Ba
2.00 · 25.0%
Sr
2.00 · 25.0%
As
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
-0.8833
eV/atom
Corrected total energy
-30.0693
eV
Raw total energy
-30.0693
eV

Electronic Structure

Indirect band gap
1.7813
eV
Direct band gap
1.9302
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1538_spg186

Decomposition

Ba5As3H Sr5As3H SrH2

Computed at

2022-07-10 12:28:48.460536

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: agm005191900).

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 agm005191900
data_agm005191900
_cell_length_a     5.16362
_cell_length_b     5.16362
_cell_length_c     10.62259
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       245.28451
_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 0.33333 0.66667 0.92539 1.00000
  Ba2 Ba 0.66667 0.33333 0.42539 1.00000
  Sr1 Sr 0.00000 0.00000 0.19014 1.00000
  Sr2 Sr 0.00000 0.00000 0.69014 1.00000
  As1 As 0.66667 0.33333 0.74526 1.00000
  As2 As 0.33333 0.66667 0.24526 1.00000
  H1 H 0.00000 0.00000 0.45152 1.00000
  H2 H 0.00000 0.00000 0.95152 1.00000
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