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BaLi(CrH4)2

Alexandria ALEX

Alex-ID: agm007205477 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
BaLi(CrH4)2
Alex-ID
agm007205477
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
124.71
ų
Cell a
6.7981
Å
Cell b
6.7981
Å
Cell c
6.7981
Å
α angle
41.51
°
β angle
41.51
°
γ angle
41.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLi(CrH4)2
Ba
1.00 · 8.3%
Li
1.00 · 8.3%
Cr
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0283
eV/atom
Formation energy
-0.2695
eV/atom
Corrected total energy
-52.2346
eV
Raw total energy
-52.2346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1979
eV
DOS at Fermi level
1.8390
Total magnetisation
6.7304
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

Li2CrH7 BaCrH5 LiH CrH

Computed at

2024-05-09 21:31:03.461339

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: agm007205477).

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 agm007205477
data_agm007205477
_cell_length_a     6.79813
_cell_length_b     6.79813
_cell_length_c     6.79813
_cell_angle_alpha  41.51161
_cell_angle_beta   41.51161
_cell_angle_gamma  41.51161
_cell_volume       124.71447
_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 0.50000 0.50000 0.50000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.30570 0.30570 0.30570 1.00000
  Cr2 Cr 0.69430 0.69430 0.69430 1.00000
  H1 H 0.21052 0.21052 0.21052 1.00000
  H2 H 0.89837 0.34966 0.62962 1.00000
  H3 H 0.78948 0.78948 0.78948 1.00000
  H4 H 0.34966 0.62962 0.89837 1.00000
  H5 H 0.65034 0.37038 0.10163 1.00000
  H6 H 0.62962 0.89837 0.34966 1.00000
  H7 H 0.37038 0.10163 0.65034 1.00000
  H8 H 0.10163 0.65034 0.37038 1.00000
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