Navigation

HEAS Data Platform · Materials Science Database

CeSm(ThBi2)2

Alexandria ALEX

Alex-ID: agm034301664 · Space group: Imma (#74)

Basic Information

Formula
CeSm(ThBi2)2
Alex-ID
agm034301664
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
547.10
ų
Cell a
9.1803
Å
Cell b
9.1803
Å
Cell c
9.1803
Å
α angle
119.87
°
β angle
120.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm(ThBi2)2
Ce
2.00 · 12.5%
Sm
2.00 · 12.5%
Th
4.00 · 25.0%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-0.7212
eV/atom
Corrected total energy
-93.5912
eV
Raw total energy
-93.5912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
22.6353
Total magnetisation
2.1999
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

CeThBi2 CeTh2Bi3 Sm3ThBi4

Computed at

2024-12-31 00:43:04

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: agm034301664).

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 agm034301664
data_agm034301664
_cell_length_a     9.18028
_cell_length_b     9.18028
_cell_length_c     9.18028
_cell_angle_alpha  119.87268
_cell_angle_beta   120.12221
_cell_angle_gamma  90.00457
_cell_volume       547.09970
_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 0.50000 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.00000 1.00000
  Th3 Th 0.50000 0.00000 0.00000 1.00000
  Th4 Th 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.24883 0.24804 0.49921 1.00000
  Bi2 Bi 0.24883 0.74963 0.00079 1.00000
  Bi3 Bi 0.75117 0.25037 0.99921 1.00000
  Bi4 Bi 0.75117 0.75196 0.50079 1.00000
  Bi5 Bi 0.24848 0.75051 0.49798 1.00000
  Bi6 Bi 0.75253 0.75051 0.00202 1.00000
  Bi7 Bi 0.24747 0.24949 0.99798 1.00000
  Bi8 Bi 0.75152 0.24949 0.50202 1.00000
Get direct link