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Ce2Ti6H

Alexandria ALEX

Alex-ID: agm097783446 · Space group: P4/mmm (#123)

Basic Information

Formula
Ce2Ti6H
Alex-ID
agm097783446
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
157.91
ų
Cell a
4.2631
Å
Cell b
4.2631
Å
Cell c
8.6888
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Ti6H
Ce
2.00 · 22.2%
Ti
6.00 · 66.7%
H
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2065
eV/atom
Formation energy
0.1054
eV/atom
Corrected total energy
-61.5284
eV
Raw total energy
-61.5284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2543
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_587_spg99

Decomposition

Ce Ti CeH2

Computed at

2025-04-29 18:50:58

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: agm097783446).

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 agm097783446
data_agm097783446
_cell_length_a     4.26313
_cell_length_b     4.26313
_cell_length_c     8.68876
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.91191
_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 0.75990 1.00000
  Ce2 Ce 0.00000 0.00000 0.24010 1.00000
  Ti1 Ti 0.50000 0.50000 0.73264 1.00000
  Ti2 Ti 0.50000 0.50000 0.26736 1.00000
  Ti3 Ti 0.50000 0.00000 0.50000 1.00000
  Ti4 Ti 0.50000 0.00000 0.00000 1.00000
  Ti5 Ti 0.00000 0.50000 0.50000 1.00000
  Ti6 Ti 0.00000 0.50000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
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