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CsBH4

Alexandria ALEX

Alex-ID: agm002153370 · Space group: P4_2/nmc (#137)

Basic Information

Formula
CsBH4
Alex-ID
agm002153370
Elements
3
Sites
12
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
197.67
ų
Cell a
5.2117
Å
Cell b
5.2118
Å
Cell c
7.2774
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBH4
Cs
2.00 · 16.7%
H
8.00 · 66.7%
B
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5034
eV/atom
Corrected total energy
-47.0267
eV
Raw total energy
-47.0267
eV

Electronic Structure

Indirect band gap
5.6228
eV
Direct band gap
5.6777
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_0_spg137

Decomposition

CsBH4

Computed at

2023-03-25 22:28:01.143659

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: agm002153370).

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 agm002153370
data_agm002153370
_cell_length_a     5.21171
_cell_length_b     5.21182
_cell_length_c     7.27737
_cell_angle_alpha  90.00013
_cell_angle_beta   90.00114
_cell_angle_gamma  89.99996
_cell_volume       197.67164
_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
  Cs1 Cs 0.00000 1.00000 1.00000 1.00000
  Cs2 Cs 0.50000 0.50000 0.50000 1.00000
  H1 H 0.99999 0.80514 0.59597 1.00000
  H2 H 0.19487 0.00000 0.40402 1.00000
  H3 H 0.99999 0.19486 0.59597 1.00000
  H4 H 0.50001 0.30514 0.90403 1.00000
  H5 H 0.30513 0.50000 0.09598 1.00000
  H6 H 0.69488 0.50000 0.09598 1.00000
  H7 H 0.50001 0.69486 0.90403 1.00000
  H8 H 0.80512 0.00000 0.40402 1.00000
  B1 B 0.50001 0.50000 0.99999 1.00000
  B2 B 0.99999 0.00000 0.50001 1.00000
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