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La(BH4)3

Alexandria ALEX

Alex-ID: agm075998964 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
La(BH4)3
Alex-ID
agm075998964
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
150.09
ų
Cell a
4.3843
Å
Cell b
6.1391
Å
Cell c
7.6861
Å
α angle
129.08
°
β angle
74.12
°
γ angle
110.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(BH4)3
La
1.00 · 6.3%
B
3.00 · 18.8%
H
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-0.3951
eV/atom
Corrected total energy
-70.1581
eV
Raw total energy
-70.1581
eV

Electronic Structure

Indirect band gap
4.3386
eV
Direct band gap
4.3654
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_918_spg1

Decomposition

La(BH4)3

Computed at

2025-05-27 22:31:09

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: agm075998964).

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 agm075998964
data_agm075998964
_cell_length_a     4.38434
_cell_length_b     6.13914
_cell_length_c     7.68612
_cell_angle_alpha  129.07803
_cell_angle_beta   74.11521
_cell_angle_gamma  110.42494
_cell_volume       150.09121
_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
  La1 La 0.96536 0.01945 0.08595 1.00000
  B1 B 0.00473 0.65899 0.65011 1.00000
  B2 B 0.35010 0.98381 0.28990 1.00000
  B3 B 0.64963 0.34759 0.04206 1.00000
  H1 H 0.53351 0.96605 0.37199 1.00000
  H2 H 0.45126 0.21669 0.31580 1.00000
  H3 H 0.40772 0.43705 0.16278 1.00000
  H4 H 0.58328 0.08000 0.91303 1.00000
  H5 H 0.09842 0.91201 0.71398 1.00000
  H6 H 0.17411 0.62398 0.73150 1.00000
  H7 H 0.72000 0.62304 0.72689 1.00000
  H8 H 0.03076 0.50238 0.44635 1.00000
  H9 H 0.85786 0.44100 0.16761 1.00000
  H10 H 0.74980 0.43491 0.92618 1.00000
  H11 H 0.07069 0.96601 0.37225 1.00000
  H12 H 0.35279 0.78706 0.08372 1.00000
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