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Ce2ScBi

Alexandria ALEX

Alex-ID: agm005677683 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ce2ScBi
Alex-ID
agm005677683
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
210.59
ų
Cell a
5.4124
Å
Cell b
6.6795
Å
Cell c
5.8498
Å
α angle
95.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2ScBi
Ce
4.00 · 50.0%
Sc
2.00 · 25.0%
Bi
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0885
eV/atom
Formation energy
-0.3202
eV/atom
Corrected total energy
-46.7222
eV
Raw total energy
-46.7222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
17.9097
Total magnetisation
1.6917
μB

Additional Information

Prototype ID

ABC2_3071_spg6

Decomposition

Sc2Bi Ce3Bi Ce

Computed at

2023-07-13 11:33:10.073525

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: agm005677683).

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 agm005677683
data_agm005677683
_cell_length_a     5.41242
_cell_length_b     6.67952
_cell_length_c     5.84977
_cell_angle_alpha  95.28140
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.58532
_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 0.95608 0.60707 1.00000
  Ce2 Ce 0.75000 0.04392 0.39293 1.00000
  Ce3 Ce 0.25000 0.78826 0.17219 1.00000
  Ce4 Ce 0.75000 0.21174 0.82781 1.00000
  Sc1 Sc 0.25000 0.47537 0.65815 1.00000
  Sc2 Sc 0.75000 0.52463 0.34185 1.00000
  Bi1 Bi 0.25000 0.28595 0.15813 1.00000
  Bi2 Bi 0.75000 0.71405 0.84187 1.00000
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