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Ce(AlH3)2

Alexandria ALEX

Alex-ID: agm007309749 · Space group: P-1 (#2)

Basic Information

Formula
Ce(AlH3)2
Alex-ID
agm007309749
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
92.08
ų
Cell a
3.9192
Å
Cell b
4.4196
Å
Cell c
6.1556
Å
α angle
76.36
°
β angle
81.25
°
γ angle
62.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(AlH3)2
Ce
1.00 · 11.1%
Al
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1281
eV/atom
Formation energy
-0.2129
eV/atom
Corrected total energy
-34.7797
eV
Raw total energy
-34.7797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
6.2464
Total magnetisation
0.8379
μB

Additional Information

Prototype ID

AB2C6_131_spg2

Decomposition

CeAlH6 Al

Computed at

2025-05-27 17:43:21

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: agm007309749).

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 agm007309749
data_agm007309749
_cell_length_a     3.91918
_cell_length_b     4.41955
_cell_length_c     6.15559
_cell_angle_alpha  76.36280
_cell_angle_beta   81.25257
_cell_angle_gamma  62.85919
_cell_volume       92.08378
_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 0.50000 0.50000 1.00000
  Al1 Al 0.25626 0.73852 0.86498 1.00000
  Al2 Al 0.74374 0.26148 0.13502 1.00000
  H1 H 0.84690 0.73437 0.80966 1.00000
  H2 H 0.15310 0.26563 0.19034 1.00000
  H3 H 0.86054 0.84298 0.14068 1.00000
  H4 H 0.32539 0.82837 0.55461 1.00000
  H5 H 0.13946 0.15702 0.85932 1.00000
  H6 H 0.67461 0.17163 0.44539 1.00000
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