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CeTi2H7

Alexandria ALEX

Alex-ID: agm006194036 · Space group: P1 (#1)

Basic Information

Formula
CeTi2H7
Alex-ID
agm006194036
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
85.49
ų
Cell a
5.9570
Å
Cell b
6.8207
Å
Cell c
4.6194
Å
α angle
72.65
°
β angle
71.75
°
γ angle
28.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTi2H7
H
7.00 · 70.0%
Ce
1.00 · 10.0%
Ti
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1868
eV/atom
Formation energy
-0.4091
eV/atom
Corrected total energy
-48.4934
eV
Raw total energy
-48.4934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
6.8146
Total magnetisation
1.0903
μB

Additional Information

Prototype ID

AB2C7_541_spg2

Decomposition

CeH3 TiH2

Computed at

2024-02-07 00:54:46

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: agm006194036).

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 agm006194036
data_agm006194036
_cell_length_a     5.95705
_cell_length_b     6.82068
_cell_length_c     4.61937
_cell_angle_alpha  72.64910
_cell_angle_beta   71.74869
_cell_angle_gamma  28.70209
_cell_volume       85.49069
_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
  H1 H 0.43165 0.28667 0.41089 1.00000
  H2 H 0.09703 0.81419 0.56327 1.00000
  H3 H 0.83187 0.32154 0.28112 1.00000
  H4 H 0.41247 0.34694 0.89298 1.00000
  H5 H 0.80485 0.80700 0.07617 1.00000
  H6 H 0.15627 0.24592 0.85774 1.00000
  H7 H 0.56916 0.78110 0.49075 1.00000
  Ce1 Ce 0.16953 0.85419 0.01640 1.00000
  Ti1 Ti 0.83859 0.75058 0.68281 1.00000
  Ti2 Ti 0.18858 0.29187 0.22787 1.00000
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