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Ce2Th5Ti2

Alexandria ALEX

Alex-ID: agm008731574 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Th5Ti2
Alex-ID
agm008731574
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.62
ų
Cell a
8.9749
Å
Cell b
8.9749
Å
Cell c
7.4741
Å
α angle
55.57
°
β angle
55.57
°
γ angle
30.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Th5Ti2
Ce
2.00 · 22.2%
Th
5.00 · 55.6%
Ti
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1478
eV/atom
Formation energy
0.1264
eV/atom
Corrected total energy
-63.6322
eV
Raw total energy
-63.6322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
14.8121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_911_spg12

Decomposition

Ce3Th CeTh3 Ti

Computed at

2024-06-28 01:01:12.137719

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: agm008731574).

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 agm008731574
data_agm008731574
_cell_length_a     8.97490
_cell_length_b     8.97490
_cell_length_c     7.47410
_cell_angle_alpha  55.57315
_cell_angle_beta   55.57315
_cell_angle_gamma  30.50316
_cell_volume       247.61818
_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 0.77808 0.77808 0.10154 1.00000
  Ce2 Ce 0.22192 0.22192 0.89846 1.00000
  Th1 Th 0.33106 0.33106 0.35413 1.00000
  Th2 Th 0.66894 0.66894 0.64587 1.00000
  Th3 Th 0.44071 0.44071 0.77091 1.00000
  Th4 Th 0.55929 0.55929 0.22909 1.00000
  Th5 Th 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.90352 0.90352 0.53710 1.00000
  Ti2 Ti 0.09648 0.09648 0.46290 1.00000
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