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CeAl5H11

Alexandria ALEX

Alex-ID: agm006550263 · Space group: C2/m (#12)

Basic Information

Formula
CeAl5H11
Alex-ID
agm006550263
Elements
3
Sites
17
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.40
ų
Cell a
7.4482
Å
Cell b
7.4482
Å
Cell c
4.5688
Å
α angle
61.33
°
β angle
61.33
°
γ angle
89.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAl5H11
Ce
1.00 · 5.9%
Al
5.00 · 29.4%
H
11.00 · 64.7%

Energy & Stability

Energy above hull
0.1974
eV/atom
Formation energy
-0.0299
eV/atom
Corrected total energy
-60.8067
eV
Raw total energy
-60.8067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0250
eV
DOS at Fermi level
3.7904
Total magnetisation
-0.1451
μB

Additional Information

Prototype ID

AB5C11_315_spg12

Decomposition

CeAlH6 AlH3 Al

Computed at

2024-02-26 10:34:04

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: agm006550263).

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 agm006550263
data_agm006550263
_cell_length_a     7.44816
_cell_length_b     7.44816
_cell_length_c     4.56878
_cell_angle_alpha  61.32640
_cell_angle_beta   61.32640
_cell_angle_gamma  89.07874
_cell_volume       187.39976
_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 0.00000 1.00000
  Al1 Al 0.91308 0.63034 0.83274 1.00000
  Al2 Al 0.08692 0.36966 0.16726 1.00000
  Al3 Al 0.36966 0.08692 0.16726 1.00000
  Al4 Al 0.63034 0.91308 0.83274 1.00000
  Al5 Al 0.50000 0.50000 0.00000 1.00000
  H1 H 0.27490 0.27490 0.42291 1.00000
  H2 H 0.72510 0.72510 0.57709 1.00000
  H3 H 0.94415 0.30431 0.63924 1.00000
  H4 H 0.05585 0.69569 0.36076 1.00000
  H5 H 0.69569 0.05585 0.36076 1.00000
  H6 H 0.30431 0.94415 0.63924 1.00000
  H7 H 0.00000 0.00000 0.50000 1.00000
  H8 H 0.33123 0.56242 0.83790 1.00000
  H9 H 0.66877 0.43758 0.16210 1.00000
  H10 H 0.43758 0.66877 0.16210 1.00000
  H11 H 0.56242 0.33123 0.83790 1.00000
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