Navigation

HEAS Data Platform · Materials Science Database

Ce2HoScBi4

Alexandria ALEX

Alex-ID: agm004841827 · Space group: P2/m (#10)

Basic Information

Formula
Ce2HoScBi4
Alex-ID
agm004841827
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
255.31
ų
Cell a
4.4914
Å
Cell b
7.7536
Å
Cell c
7.7793
Å
α angle
70.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2HoScBi4
Ce
2.00 · 25.0%
Ho
1.00 · 12.5%
Sc
1.00 · 12.5%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-0.7611
eV/atom
Corrected total energy
-44.3901
eV
Raw total energy
-44.3901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
13.9995
Total magnetisation
1.7074
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

CeHoBi2 CeBi ScBi

Computed at

2022-07-20 01:33:13.294089

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: agm004841827).

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 agm004841827
data_agm004841827
_cell_length_a     4.49138
_cell_length_b     7.75363
_cell_length_c     7.77928
_cell_angle_alpha  70.46099
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       255.30857
_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 1.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.49999 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 1.00000 1.00000
  Bi1 Bi 0.00000 0.73320 0.76174 1.00000
  Bi2 Bi 1.00000 0.26680 0.23826 1.00000
  Bi3 Bi 0.50000 0.73762 0.24795 1.00000
  Bi4 Bi 0.50000 0.26238 0.75205 1.00000
Get direct link