CsLa(BH4)4
Alexandria ALEXAlex-ID: agm006754841 · Space group: I4_1/a (#88)
Basic Information
Formula
CsLa(BH4)4
Alex-ID
agm006754841
Elements
4
Sites
44
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
556.88
ų
Cell a
10.3897
Å
Cell b
10.3897
Å
Cell c
10.3897
Å
α angle
134.76
°
β angle
134.76
°
γ angle
65.90
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsLa(BH4)4
Cs
2.00 · 4.5%
La
2.00 · 4.5%
B
8.00 · 18.2%
H
32.00 · 72.7%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.4419
eV/atom
Corrected total energy
-188.1008
eV
Raw total energy
-188.1008
eV
Electronic Structure
Indirect band gap
4.5852
eV
Direct band gap
4.5852
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC4D16_6_spg88
Decomposition
CsLa(BH4)4
Computed at
2024-08-26 03:43:40.710287
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: agm006754841).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006754841
data_agm006754841
_cell_length_a 10.38969
_cell_length_b 10.38969
_cell_length_c 10.38969
_cell_angle_alpha 134.75975
_cell_angle_beta 134.75975
_cell_angle_gamma 65.90372
_cell_volume 556.87596
_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 0.25000 0.75000 0.50000 1.00000
Cs2 Cs 0.50000 0.50000 0.00000 1.00000
La1 La 0.75000 0.25000 0.50000 1.00000
La2 La 0.00000 0.00000 0.00000 1.00000
B1 B 0.53836 0.42819 0.61641 1.00000
B2 B 0.81178 0.92195 0.38359 1.00000
B3 B 0.93822 0.32805 0.11641 1.00000
B4 B 0.21164 0.82181 0.88359 1.00000
B5 B 0.57181 0.18822 0.11017 1.00000
B6 B 0.07805 0.46164 0.88983 1.00000
B7 B 0.67195 0.78836 0.61017 1.00000
B8 B 0.17819 0.06178 0.38983 1.00000
H1 H 0.45291 0.28142 0.40946 1.00000
H2 H 0.87196 0.04346 0.59054 1.00000
H3 H 0.87804 0.20654 0.90946 1.00000
H4 H 0.29709 0.96858 0.09054 1.00000
H5 H 0.71858 0.12804 0.17149 1.00000
H6 H 0.95654 0.54709 0.82851 1.00000
H7 H 0.79346 0.70291 0.67149 1.00000
H8 H 0.03142 0.12196 0.32851 1.00000
H9 H 0.66855 0.39110 0.74624 1.00000
H10 H 0.64486 0.92231 0.25376 1.00000
H11 H 0.10514 0.32769 0.24624 1.00000
H12 H 0.08145 0.85890 0.75376 1.00000
H13 H 0.60890 0.35514 0.27745 1.00000
H14 H 0.07769 0.33145 0.72255 1.00000
H15 H 0.67231 0.91855 0.77745 1.00000
H16 H 0.14110 0.89486 0.22255 1.00000
H17 H 0.60526 0.52151 0.63611 1.00000
H18 H 0.88540 0.96914 0.36389 1.00000
H19 H 0.86460 0.28086 0.13611 1.00000
H20 H 0.14474 0.72849 0.86389 1.00000
H21 H 0.47849 0.11460 0.08375 1.00000
H22 H 0.03086 0.39474 0.91625 1.00000
H23 H 0.71914 0.85526 0.58375 1.00000
H24 H 0.27151 0.13540 0.41625 1.00000
H25 H 0.43968 0.50813 0.66663 1.00000
H26 H 0.84151 0.77305 0.33337 1.00000
H27 H 0.90849 0.47695 0.16663 1.00000
H28 H 0.31032 0.74187 0.83337 1.00000
H29 H 0.49187 0.15849 0.93154 1.00000
H30 H 0.22695 0.56032 0.06846 1.00000
H31 H 0.52305 0.68968 0.43154 1.00000
H32 H 0.25813 0.09151 0.56846 1.00000
