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LaBeC

Alexandria ALEX

Alex-ID: agm005686374 · Space group: Pnma (#62)

Basic Information

Formula
LaBeC
Alex-ID
agm005686374
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
194.05
ų
Cell a
5.3455
Å
Cell b
5.7356
Å
Cell c
6.3291
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaBeC
La
4.00 · 33.3%
Be
4.00 · 33.3%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0909
eV/atom
Formation energy
-0.0940
eV/atom
Corrected total energy
-72.6381
eV
Raw total energy
-72.6381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1917
eV
DOS at Fermi level
4.7595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_55_spg62

Decomposition

La2C Be2C

Computed at

2023-06-16 22:10:51.289974

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: agm005686374).

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 agm005686374
data_agm005686374
_cell_length_a     5.34547
_cell_length_b     5.73561
_cell_length_c     6.32912
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.04748
_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 0.75000 0.63240 0.32358 1.00000
  La2 La 0.25000 0.13240 0.17642 1.00000
  La3 La 0.75000 0.86760 0.82358 1.00000
  La4 La 0.25000 0.36760 0.67642 1.00000
  Be1 Be 0.25000 0.83152 0.55889 1.00000
  Be2 Be 0.25000 0.66848 0.05889 1.00000
  Be3 Be 0.75000 0.16848 0.44111 1.00000
  Be4 Be 0.75000 0.33152 0.94111 1.00000
  C1 C 0.25000 0.82760 0.82832 1.00000
  C2 C 0.75000 0.32760 0.67168 1.00000
  C3 C 0.75000 0.17240 0.17168 1.00000
  C4 C 0.25000 0.67240 0.32832 1.00000
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