Navigation

HEAS Data Platform · Materials Science Database

Ce2SmHoBi4

Alexandria ALEX

Alex-ID: agm036670326 · Space group: I-4m2 (#119)

Basic Information

Formula
Ce2SmHoBi4
Alex-ID
agm036670326
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
267.72
ų
Cell a
7.8914
Å
Cell b
7.8914
Å
Cell c
7.8914
Å
α angle
131.78
°
β angle
131.78
°
γ angle
70.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2SmHoBi4
Ce
2.00 · 25.0%
Sm
1.00 · 12.5%
Ho
1.00 · 12.5%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-0.8316
eV/atom
Corrected total energy
-43.3465
eV
Raw total energy
-43.3465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
13.1204
Total magnetisation
1.6605
μB

Additional Information

Prototype ID

ABC2D4_956_spg1

Decomposition

CeHoBi2 CeSmBi2

Computed at

2025-02-27 03:30:24

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: agm036670326).

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 agm036670326
data_agm036670326
_cell_length_a     7.89144
_cell_length_b     7.89144
_cell_length_c     7.89144
_cell_angle_alpha  131.78257
_cell_angle_beta   131.78257
_cell_angle_gamma  70.57265
_cell_volume       267.72255
_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 0.25000 0.75000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.75000 0.25000 0.50000 1.00000
  Bi1 Bi 0.99751 0.49751 0.50000 1.00000
  Bi2 Bi 0.50249 0.00249 0.50000 1.00000
  Bi3 Bi 0.75008 0.75008 0.00000 1.00000
  Bi4 Bi 0.24992 0.24992 0.00000 1.00000
Get direct link