Navigation

HEAS Data Platform · Materials Science Database

Ce4SmTm3Bi8

Alexandria ALEX

Alex-ID: agm047670141 · Space group: R-3m (#166)

Basic Information

Formula
Ce4SmTm3Bi8
Alex-ID
agm047670141
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
527.56
ų
Cell a
9.0618
Å
Cell b
9.0618
Å
Cell c
9.0618
Å
α angle
60.12
°
β angle
60.12
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4SmTm3Bi8
Ce
4.00 · 25.0%
Sm
1.00 · 6.3%
Tm
3.00 · 18.8%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.8033
eV/atom
Corrected total energy
-85.7743
eV
Raw total energy
-85.7743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
27.2982
Total magnetisation
3.4240
μB

Additional Information

Prototype ID

AB3C4D8_89_spg5

Decomposition

CeTmBi2 CeSmBi2

Computed at

2024-11-07 03:30:10.477369

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: agm047670141).

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 agm047670141
data_agm047670141
_cell_length_a     9.06185
_cell_length_b     9.06185
_cell_length_c     9.06185
_cell_angle_alpha  60.11538
_cell_angle_beta   60.11538
_cell_angle_gamma  60.11538
_cell_volume       527.55633
_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 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.24968 0.24968 0.74351 1.00000
  Bi2 Bi 0.24968 0.74351 0.24968 1.00000
  Bi3 Bi 0.25344 0.25344 0.25344 1.00000
  Bi4 Bi 0.74351 0.24968 0.24968 1.00000
  Bi5 Bi 0.25649 0.75032 0.75032 1.00000
  Bi6 Bi 0.74656 0.74656 0.74656 1.00000
  Bi7 Bi 0.75032 0.25649 0.75032 1.00000
  Bi8 Bi 0.75032 0.75032 0.25649 1.00000
Get direct link