Navigation

HEAS Data Platform · Materials Science Database

CeGeBi

Alexandria ALEX

Alex-ID: agm005704239 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CeGeBi
Alex-ID
agm005704239
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
161.67
ų
Cell a
4.2377
Å
Cell b
4.5455
Å
Cell c
8.6954
Å
α angle
105.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeGeBi
Ce
2.00 · 33.3%
Ge
2.00 · 33.3%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
-0.5921
eV/atom
Corrected total energy
-32.4168
eV
Raw total energy
-32.4168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
11.3485
Total magnetisation
1.4555
μB

Additional Information

Prototype ID

ABC_292_spg63

Decomposition

Ce2Ge5 Ce3Ge5 CeBi2

Computed at

2023-06-17 11:03:55.292106

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: agm005704239).

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 agm005704239
data_agm005704239
_cell_length_a     4.23767
_cell_length_b     4.54550
_cell_length_c     8.69536
_cell_angle_alpha  105.15165
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.67037
_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 0.09446 0.18892 1.00000
  Ce2 Ce 0.75000 0.90554 0.81108 1.00000
  Ge1 Ge 0.25000 0.45092 0.90184 1.00000
  Ge2 Ge 0.75000 0.54908 0.09816 1.00000
  Bi1 Bi 0.25000 0.74789 0.49579 1.00000
  Bi2 Bi 0.75000 0.25211 0.50421 1.00000
Get direct link