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Ce(TiBi)6

Alexandria ALEX

Alex-ID: agm024372378 · Space group: Immm (#71)

Basic Information

Formula
Ce(TiBi)6
Alex-ID
agm024372378
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
292.60
ų
Cell a
7.6312
Å
Cell b
7.6312
Å
Cell c
7.6312
Å
α angle
134.30
°
β angle
101.56
°
γ angle
95.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(TiBi)6
Ce
1.00 · 7.7%
Ti
6.00 · 46.2%
Bi
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3058
eV/atom
Corrected total energy
-80.5643
eV
Raw total energy
-80.5643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
12.0770
Total magnetisation
0.7680
μB

Additional Information

Prototype ID

AB6C6_7_spg71

Decomposition

Ce(TiBi)6

Computed at

2025-02-13 10:48:31

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: agm024372378).

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 agm024372378
data_agm024372378
_cell_length_a     7.63121
_cell_length_b     7.63121
_cell_length_c     7.63121
_cell_angle_alpha  134.30019
_cell_angle_beta   101.56450
_cell_angle_gamma  95.80317
_cell_volume       292.59549
_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 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.50000 0.00000 0.00000 1.00000
  Ti3 Ti 0.00000 0.50000 0.00000 1.00000
  Ti4 Ti 0.00000 0.00000 0.50000 1.00000
  Ti5 Ti 0.74685 0.50000 0.24685 1.00000
  Ti6 Ti 0.25315 0.50000 0.75315 1.00000
  Bi1 Bi 0.67034 0.67034 0.00000 1.00000
  Bi2 Bi 0.32966 0.32966 0.00000 1.00000
  Bi3 Bi 0.32930 0.00000 0.32930 1.00000
  Bi4 Bi 0.67070 0.00000 0.67070 1.00000
  Bi5 Bi 0.16310 0.66310 0.50000 1.00000
  Bi6 Bi 0.83690 0.33690 0.50000 1.00000
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