Navigation

HEAS Data Platform · Materials Science Database

LaCeBiN

Alexandria ALEX

Alex-ID: agm005209944 · Space group: P4/nmm (#129)

Basic Information

Formula
LaCeBiN
Alex-ID
agm005209944
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
214.00
ų
Cell a
4.7914
Å
Cell b
4.7914
Å
Cell c
9.3215
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCeBiN
La
2.00 · 25.0%
Ce
2.00 · 25.0%
Bi
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0859
eV/atom
Formation energy
-1.2853
eV/atom
Corrected total energy
-55.6716
eV
Raw total energy
-55.6716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3231
Total magnetisation
1.4747
μB

Additional Information

Prototype ID

ABCD_1438_spg59

Decomposition

LaBi CeN

Computed at

2022-07-10 15:36:39.614055

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: agm005209944).

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 agm005209944
data_agm005209944
_cell_length_a     4.79140
_cell_length_b     4.79140
_cell_length_c     9.32151
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.99885
_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 0.50000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  Ce1 Ce 0.50000 0.00000 0.82690 1.00000
  Ce2 Ce 0.00000 0.50000 0.17310 1.00000
  Bi1 Bi 0.00000 0.50000 0.80496 1.00000
  Bi2 Bi 0.50000 0.00000 0.19504 1.00000
  N1 N 0.00000 0.50000 0.40307 1.00000
  N2 N 0.50000 0.00000 0.59693 1.00000
Get direct link