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CeSmBiN

Alexandria ALEX

Alex-ID: agm005209950 · Space group: P4/nmm (#129)

Basic Information

Formula
CeSmBiN
Alex-ID
agm005209950
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
200.80
ų
Cell a
4.6567
Å
Cell b
4.6567
Å
Cell c
9.2602
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSmBiN
Ce
2.00 · 25.0%
Sm
2.00 · 25.0%
Bi
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-1.2713
eV/atom
Corrected total energy
-55.1518
eV
Raw total energy
-55.1518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
9.4692
Total magnetisation
1.3532
μB

Additional Information

Prototype ID

ABCD_1438_spg59

Decomposition

CeN SmBi

Computed at

2022-07-10 15:24:05.770675

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: agm005209950).

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 agm005209950
data_agm005209950
_cell_length_a     4.65665
_cell_length_b     4.65665
_cell_length_c     9.26021
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.80238
_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
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.00000 0.82900 1.00000
  Sm2 Sm 0.00000 0.50000 0.17100 1.00000
  Bi1 Bi 0.00000 0.50000 0.80632 1.00000
  Bi2 Bi 0.50000 0.00000 0.19368 1.00000
  N1 N 0.00000 0.50000 0.41835 1.00000
  N2 N 0.50000 0.00000 0.58165 1.00000
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