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La4Bi2H

Alexandria ALEX

Alex-ID: agm006425035 · Space group: P2_1/m (#11)

Basic Information

Formula
La4Bi2H
Alex-ID
agm006425035
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
423.62
ų
Cell a
6.8303
Å
Cell b
6.6302
Å
Cell c
9.3698
Å
α angle
86.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Bi2H
La
8.00 · 57.1%
Bi
4.00 · 28.6%
H
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0719
eV/atom
Formation energy
-0.7207
eV/atom
Corrected total energy
-71.5125
eV
Raw total energy
-71.5125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
15.2059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1058_spg11

Decomposition

La5Bi3 La2Bi LaH2

Computed at

2024-03-01 18:08:24.117615

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: agm006425035).

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 agm006425035
data_agm006425035
_cell_length_a     6.83034
_cell_length_b     6.63015
_cell_length_c     9.36983
_cell_angle_alpha  86.68913
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       423.61583
_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 0.50257 0.36874 0.30013 1.00000
  La2 La 0.25000 0.16537 0.95264 1.00000
  La3 La 0.75000 0.83463 0.04736 1.00000
  La4 La 0.99743 0.36874 0.30013 1.00000
  La5 La 0.75000 0.12758 0.66146 1.00000
  La6 La 0.00257 0.63126 0.69987 1.00000
  La7 La 0.49743 0.63126 0.69987 1.00000
  La8 La 0.25000 0.87242 0.33854 1.00000
  Bi1 Bi 0.25000 0.66856 0.02445 1.00000
  Bi2 Bi 0.75000 0.33144 0.97555 1.00000
  Bi3 Bi 0.75000 0.81129 0.39756 1.00000
  Bi4 Bi 0.25000 0.18871 0.60244 1.00000
  H1 H 0.25000 0.17967 0.20273 1.00000
  H2 H 0.75000 0.82033 0.79727 1.00000
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