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CeSmBiN

Alexandria ALEX

Alex-ID: agm019012763 · Space group: P4/nmm (#129)

Basic Information

Formula
CeSmBiN
Alex-ID
agm019012763
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
203.11
ų
Cell a
4.7001
Å
Cell b
4.7001
Å
Cell c
9.1943
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
0.0142
eV/atom
Formation energy
-1.2903
eV/atom
Corrected total energy
-55.3038
eV
Raw total energy
-55.3038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8723
Total magnetisation
1.4767
μB

Additional Information

Prototype ID

ABCD_1600_spg31

Decomposition

CeN SmBi

Computed at

2024-12-08 19:27:52

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: agm019012763).

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 agm019012763
data_agm019012763
_cell_length_a     4.70010
_cell_length_b     4.70010
_cell_length_c     9.19426
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.10979
_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 0.50000 0.82166 1.00000
  Ce2 Ce 0.50000 0.00000 0.17834 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.50000 0.00000 0.80359 1.00000
  Bi2 Bi 0.00000 0.50000 0.19641 1.00000
  N1 N 0.50000 0.00000 0.41308 1.00000
  N2 N 0.00000 0.50000 0.58692 1.00000
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