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CeTi4Nb3

Alexandria ALEX

Alex-ID: agm044252468 · Space group: R-3m (#166)

Basic Information

Formula
CeTi4Nb3
Alex-ID
agm044252468
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
146.94
ų
Cell a
8.0924
Å
Cell b
8.0924
Å
Cell c
8.0924
Å
α angle
33.90
°
β angle
33.90
°
γ angle
33.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTi4Nb3
Ce
1.00 · 12.5%
Ti
4.00 · 50.0%
Nb
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0980
eV/atom
Formation energy
0.0902
eV/atom
Corrected total energy
-67.0008
eV
Raw total energy
-67.0008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_410_spg12

Decomposition

TiNb7 Ce Ti

Computed at

2024-10-15 14:12:43.322957

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: agm044252468).

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 agm044252468
data_agm044252468
_cell_length_a     8.09238
_cell_length_b     8.09238
_cell_length_c     8.09238
_cell_angle_alpha  33.90179
_cell_angle_beta   33.90179
_cell_angle_gamma  33.90179
_cell_volume       146.93693
_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 0.38039 0.38039 0.38039 1.00000
  Ti2 Ti 0.87153 0.87153 0.87153 1.00000
  Ti3 Ti 0.12847 0.12847 0.12847 1.00000
  Ti4 Ti 0.61961 0.61961 0.61961 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.75249 0.75249 0.75249 1.00000
  Nb3 Nb 0.24751 0.24751 0.24751 1.00000
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