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La(BH4)3

Alexandria ALEX

Alex-ID: agm006403200 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula
La(BH4)3
Alex-ID
agm006403200
Elements
3
Sites
32
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
309.65
ų
Cell a
9.1239
Å
Cell b
9.1239
Å
Cell c
4.2952
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(BH4)3
La
2.00 · 6.3%
B
6.00 · 18.8%
H
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
-0.3908
eV/atom
Corrected total energy
-140.1796
eV
Raw total energy
-140.1796
eV

Electronic Structure

Indirect band gap
4.1511
eV
Direct band gap
4.2040
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_57_spg176

Decomposition

La(BH4)3

Computed at

2024-09-13 16:40:53.321855

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: agm006403200).

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 agm006403200
data_agm006403200
_cell_length_a     9.12385
_cell_length_b     9.12385
_cell_length_c     4.29522
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       309.65094
_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 0.66667 0.33333 0.25000 1.00000
  La2 La 0.33333 0.66667 0.75000 1.00000
  B1 B 0.89979 0.33626 0.75000 1.00000
  B2 B 0.66374 0.56354 0.75000 1.00000
  B3 B 0.43646 0.10021 0.75000 1.00000
  B4 B 0.56354 0.89979 0.25000 1.00000
  B5 B 0.33626 0.43646 0.25000 1.00000
  B6 B 0.10021 0.66374 0.25000 1.00000
  H1 H 0.05388 0.42260 0.75000 1.00000
  H2 H 0.15713 0.56571 0.25000 1.00000
  H3 H 0.85653 0.24730 0.51622 1.00000
  H4 H 0.85653 0.24730 0.98378 1.00000
  H5 H 0.40858 0.84287 0.25000 1.00000
  H6 H 0.75270 0.60922 0.98378 1.00000
  H7 H 0.75270 0.60922 0.51622 1.00000
  H8 H 0.57740 0.63128 0.75000 1.00000
  H9 H 0.39078 0.14347 0.51622 1.00000
  H10 H 0.39078 0.14347 0.98378 1.00000
  H11 H 0.63128 0.05388 0.25000 1.00000
  H12 H 0.56571 0.40858 0.75000 1.00000
  H13 H 0.43429 0.59142 0.25000 1.00000
  H14 H 0.36872 0.94612 0.75000 1.00000
  H15 H 0.60922 0.85653 0.01622 1.00000
  H16 H 0.60922 0.85653 0.48378 1.00000
  H17 H 0.42260 0.36872 0.25000 1.00000
  H18 H 0.24730 0.39078 0.48378 1.00000
  H19 H 0.24730 0.39078 0.01622 1.00000
  H20 H 0.59142 0.15713 0.75000 1.00000
  H21 H 0.14347 0.75270 0.48378 1.00000
  H22 H 0.14347 0.75270 0.01622 1.00000
  H23 H 0.84287 0.43429 0.75000 1.00000
  H24 H 0.94612 0.57740 0.25000 1.00000
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