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CeSm4Bi3

Alexandria ALEX

Alex-ID: agm012409397 · Space group: Pmna (#53)

Alexandria Database API

Basic Information

Formula
CeSm4Bi3
Alex-ID
agm012409397
Elements
3
Sites
16
Space group
Pmna (#53)
Crystal system
orthorhombic
Volume
489.52
ų
Cell a
6.6419
Å
Cell b
6.5624
Å
Cell c
11.2308
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm4Bi3
Ce
2.00 · 12.5%
Sm
8.00 · 50.0%
Bi
6.00 · 37.5%

Energy & Stability

Energy above hull
0.2685
eV/atom
Formation energy
-0.4711
eV/atom
Corrected total energy
-80.4799
eV
Raw total energy
-80.4799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
24.1364
Total magnetisation
2.5482
μB

Additional Information

Prototype ID

AB3C4_426_spg31

Decomposition

CeSmBi Sm5Bi3 SmBi

Computed at

2024-06-29 07:19:50.010812

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: agm012409397).

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 agm012409397
data_agm012409397
_cell_length_a     6.64186
_cell_length_b     6.56243
_cell_length_c     11.23084
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       489.51564
_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 0.00000 0.00000 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.75000 0.72331 0.75000 1.00000
  Sm4 Sm 0.25000 0.27669 0.75000 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  Sm6 Sm 0.50000 0.50000 0.00000 1.00000
  Sm7 Sm 0.25000 0.27669 0.25000 1.00000
  Sm8 Sm 0.75000 0.72331 0.25000 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  Bi2 Bi 0.75000 0.21613 0.75000 1.00000
  Bi3 Bi 0.25000 0.78387 0.75000 1.00000
  Bi4 Bi 0.00000 0.50000 0.00000 1.00000
  Bi5 Bi 0.25000 0.78387 0.25000 1.00000
  Bi6 Bi 0.75000 0.21613 0.25000 1.00000
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