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Ce2Al6H

Alexandria ALEX

Alex-ID: agm006540484 · Space group: Cm (#8)

Basic Information

Formula
Ce2Al6H
Alex-ID
agm006540484
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
166.99
ų
Cell a
6.4382
Å
Cell b
6.4382
Å
Cell c
4.6819
Å
α angle
89.63
°
β angle
89.63
°
γ angle
59.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Al6H
Ce
2.00 · 22.2%
Al
6.00 · 66.7%
H
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-0.3326
eV/atom
Corrected total energy
-40.5745
eV
Raw total energy
-40.5745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
9.0055
Total magnetisation
0.6165
μB

Additional Information

Prototype ID

AB2C6_4249_spg12

Decomposition

CeAl3 CeH3 Al

Computed at

2024-03-01 02:14:09.478771

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: agm006540484).

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 agm006540484
data_agm006540484
_cell_length_a     6.43822
_cell_length_b     6.43822
_cell_length_c     4.68185
_cell_angle_alpha  89.63043
_cell_angle_beta   89.63043
_cell_angle_gamma  59.37073
_cell_volume       166.98551
_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 0.31310 0.31310 0.76533 1.00000
  Ce2 Ce 0.65698 0.65698 0.26879 1.00000
  Al1 Al 0.69604 0.13342 0.26194 1.00000
  Al2 Al 0.12712 0.12712 0.28045 1.00000
  Al3 Al 0.13342 0.69604 0.26194 1.00000
  Al4 Al 0.29916 0.80816 0.76260 1.00000
  Al5 Al 0.84290 0.84290 0.76414 1.00000
  Al6 Al 0.80816 0.29916 0.76260 1.00000
  H1 H 0.12329 0.12329 0.87222 1.00000
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