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LaBe8

Alexandria ALEX

Alex-ID: agm005503430 · Space group: I4/mmm (#139)

Basic Information

Formula
LaBe8
Alex-ID
agm005503430
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
109.80
ų
Cell a
5.8191
Å
Cell b
5.8191
Å
Cell c
5.8191
Å
α angle
95.44
°
β angle
95.44
°
γ angle
144.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaBe8
La
1.00 · 11.1%
Be
8.00 · 88.9%

Energy & Stability

Energy above hull
0.5630
eV/atom
Formation energy
0.4216
eV/atom
Corrected total energy
-30.9425
eV
Raw total energy
-30.9425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1275
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

LaBe13 La

Computed at

2023-03-19 11:58:50.209126

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: agm005503430).

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 agm005503430
data_agm005503430
_cell_length_a     5.81909
_cell_length_b     5.81909
_cell_length_c     5.81909
_cell_angle_alpha  95.43529
_cell_angle_beta   95.43529
_cell_angle_gamma  144.15040
_cell_volume       109.79994
_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 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.29119 0.70881 0.00000 1.00000
  Be2 Be 0.70881 0.29119 0.00000 1.00000
  Be3 Be 0.00000 0.36257 0.36257 1.00000
  Be4 Be 0.70881 0.70881 0.41761 1.00000
  Be5 Be 0.36257 0.00000 0.36257 1.00000
  Be6 Be 0.29119 0.29119 0.58239 1.00000
  Be7 Be 0.00000 0.63743 0.63743 1.00000
  Be8 Be 0.63743 0.00000 0.63743 1.00000
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