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CeAl4H

Alexandria ALEX

Alex-ID: agm007354288 · Space group: P-1 (#2)

Basic Information

Formula
CeAl4H
Alex-ID
agm007354288
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
208.89
ų
Cell a
6.2211
Å
Cell b
5.7127
Å
Cell c
6.5295
Å
α angle
111.90
°
β angle
103.53
°
γ angle
88.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAl4H
Ce
2.00 · 16.7%
Al
8.00 · 66.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1138
eV/atom
Formation energy
-0.2064
eV/atom
Corrected total energy
-50.7881
eV
Raw total energy
-50.7881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
11.0807
Total magnetisation
0.9840
μB

Additional Information

Prototype ID

ABC4_757_spg2

Decomposition

CeAl3 CeH3 Al

Computed at

2024-03-06 00:57:54.178399

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: agm007354288).

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 agm007354288
data_agm007354288
_cell_length_a     6.22110
_cell_length_b     5.71272
_cell_length_c     6.52953
_cell_angle_alpha  111.90468
_cell_angle_beta   103.52638
_cell_angle_gamma  88.33330
_cell_volume       208.89470
_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 0.71237 0.04952 0.33646 1.00000
  Ce2 Ce 0.28763 0.95048 0.66354 1.00000
  Al1 Al 0.29453 0.36961 0.47857 1.00000
  Al2 Al 0.80686 0.06031 0.87027 1.00000
  Al3 Al 0.61547 0.52499 0.86081 1.00000
  Al4 Al 0.95736 0.51777 0.21294 1.00000
  Al5 Al 0.04264 0.48223 0.78706 1.00000
  Al6 Al 0.38453 0.47501 0.13919 1.00000
  Al7 Al 0.19314 0.93969 0.12973 1.00000
  Al8 Al 0.70547 0.63039 0.52143 1.00000
  H1 H 0.96296 0.13211 0.67630 1.00000
  H2 H 0.03704 0.86789 0.32370 1.00000
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