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Ba6AsH5

Alexandria ALEX

Alex-ID: agm003676722 · Space group: C2/m (#12)

Basic Information

Formula
Ba6AsH5
Alex-ID
agm003676722
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.46
ų
Cell a
7.4247
Å
Cell b
7.4521
Å
Cell c
7.4210
Å
α angle
59.86
°
β angle
80.06
°
γ angle
69.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6AsH5
Ba
6.00 · 50.0%
As
1.00 · 8.3%
H
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1310
eV/atom
Formation energy
-0.4646
eV/atom
Corrected total energy
-37.9600
eV
Raw total energy
-37.9600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
5.2235
Total magnetisation
3.8397
μB

Additional Information

Prototype ID

AB5C6_30_spg12

Decomposition

Ba5As3H Ba BaH2

Computed at

2022-04-09 21:31:24.922363

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: agm003676722).

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 agm003676722
data_agm003676722
_cell_length_a     7.42471
_cell_length_b     7.45214
_cell_length_c     7.42100
_cell_angle_alpha  59.86108
_cell_angle_beta   80.06134
_cell_angle_gamma  69.89480
_cell_volume       333.45599
_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 0.74092 0.09033 0.35596 1.00000
  Ba2 Ba 0.25908 0.55371 0.35596 1.00000
  Ba3 Ba 0.26545 0.26185 1.00000 1.00000
  Ba4 Ba 0.73455 0.73815 0.00000 1.00000
  Ba5 Ba 0.74092 0.44629 0.64404 1.00000
  Ba6 Ba 0.25908 0.90967 0.64404 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.15295 0.69410 1.00000
  H2 H 0.00000 0.33651 0.32698 1.00000
  H3 H 0.50000 0.50000 0.00000 1.00000
  H4 H 1.00000 0.66349 0.67302 1.00000
  H5 H 0.50000 0.84705 0.30590 1.00000
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