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BaAl4CrH8

Alexandria ALEX

Alex-ID: agm006830986 · Space group: R3m (#160)

Basic Information

Formula
BaAl4CrH8
Alex-ID
agm006830986
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
184.37
ų
Cell a
8.3116
Å
Cell b
8.3116
Å
Cell c
8.3116
Å
α angle
36.78
°
β angle
36.78
°
γ angle
36.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAl4CrH8
Ba
1.00 · 7.1%
Al
4.00 · 28.6%
Cr
1.00 · 7.1%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3462
eV/atom
Formation energy
0.0634
eV/atom
Corrected total energy
-51.5590
eV
Raw total energy
-51.5590
eV

Electronic Structure

Indirect band gap
0.2116
eV
Direct band gap
0.4333
eV
DOS at Fermi level
2.4047
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_81_spg160

Decomposition

AlCrH AlH3 Al3Cr BaAlH5

Computed at

2024-01-28 09:59:33.096031

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: agm006830986).

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 agm006830986
data_agm006830986
_cell_length_a     8.31162
_cell_length_b     8.31162
_cell_length_c     8.31162
_cell_angle_alpha  36.78068
_cell_angle_beta   36.78068
_cell_angle_gamma  36.78068
_cell_volume       184.37361
_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 0.28729 0.28729 0.28729 1.00000
  Al1 Al 0.68797 0.68797 0.68797 1.00000
  Al2 Al 0.96797 0.96797 0.46770 1.00000
  Al3 Al 0.96797 0.46770 0.96797 1.00000
  Al4 Al 0.46770 0.96797 0.96797 1.00000
  Cr1 Cr 0.03879 0.03879 0.03879 1.00000
  H1 H 0.23389 0.23389 0.71272 1.00000
  H2 H 0.23389 0.71272 0.23389 1.00000
  H3 H 0.71272 0.23389 0.23389 1.00000
  H4 H 0.18324 0.18324 0.18324 1.00000
  H5 H 0.83252 0.83252 0.29657 1.00000
  H6 H 0.83252 0.29657 0.83252 1.00000
  H7 H 0.29657 0.83252 0.83252 1.00000
  H8 H 0.75696 0.75696 0.75696 1.00000
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