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Ce2TiH4

Alexandria ALEX

Alex-ID: agm007276644 · Space group: C2/m (#12)

Basic Information

Formula
Ce2TiH4
Alex-ID
agm007276644
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
84.12
ų
Cell a
5.5537
Å
Cell b
5.5537
Å
Cell c
5.6829
Å
α angle
63.10
°
β angle
63.10
°
γ angle
32.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2TiH4
Ce
2.00 · 28.6%
Ti
1.00 · 14.3%
H
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1747
eV/atom
Formation energy
-0.3451
eV/atom
Corrected total energy
-35.1373
eV
Raw total energy
-35.1373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
9.5695
Total magnetisation
1.2440
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

Ti CeH2

Computed at

2024-03-15 18:26:56.689261

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: agm007276644).

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 agm007276644
data_agm007276644
_cell_length_a     5.55368
_cell_length_b     5.55368
_cell_length_c     5.68290
_cell_angle_alpha  63.09729
_cell_angle_beta   63.09729
_cell_angle_gamma  32.97930
_cell_volume       84.11997
_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 0.66043 0.66043 0.33301 1.00000
  Ce2 Ce 0.33957 0.33957 0.66699 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  H1 H 0.98942 0.98942 0.33968 1.00000
  H2 H 0.01058 0.01058 0.66032 1.00000
  H3 H 0.63499 0.63499 0.92364 1.00000
  H4 H 0.36501 0.36501 0.07636 1.00000
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