Navigation

HEAS Data Platform · Materials Science Database

Ce2Sm(BiN)2

Alexandria ALEX

Alex-ID: agm016501784 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Sm(BiN)2
Alex-ID
agm016501784
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.01
ų
Cell a
6.7631
Å
Cell b
6.7631
Å
Cell c
7.9649
Å
α angle
59.67
°
β angle
120.33
°
γ angle
146.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Sm(BiN)2
Ce
2.00 · 28.6%
Sm
1.00 · 14.3%
Bi
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-1.2525
eV/atom
Corrected total energy
-49.0259
eV
Raw total energy
-49.0259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_58_spg2

Decomposition

Ce2BiN2 SmBi

Computed at

2025-05-20 09:52:03

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: agm016501784).

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 agm016501784
data_agm016501784
_cell_length_a     6.76311
_cell_length_b     6.76311
_cell_length_c     7.96492
_cell_angle_alpha  59.67480
_cell_angle_beta   120.32520
_cell_angle_gamma  146.00123
_cell_volume       173.00643
_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 0.80008 0.19992 0.21380 1.00000
  Ce2 Ce 0.19992 0.80008 0.78620 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.42426 0.57574 0.63051 1.00000
  Bi2 Bi 0.57574 0.42426 0.36949 1.00000
  N1 N 0.79509 0.20491 0.92654 1.00000
  N2 N 0.20491 0.79509 0.07346 1.00000
Get direct link