Navigation

HEAS Data Platform · Materials Science Database

CeAl4ZnH8

Alexandria ALEX

Alex-ID: agm007015320 · Space group: P1 (#1)

Basic Information

Formula
CeAl4ZnH8
Alex-ID
agm007015320
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
150.49
ų
Cell a
5.5255
Å
Cell b
5.7118
Å
Cell c
6.0582
Å
α angle
118.18
°
β angle
112.19
°
γ angle
92.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAl4ZnH8
Ce
1.00 · 7.1%
Al
4.00 · 28.6%
Zn
1.00 · 7.1%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1778
eV/atom
Formation energy
-0.0710
eV/atom
Corrected total energy
-49.1064
eV
Raw total energy
-49.1063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0255
eV
DOS at Fermi level
5.4971
Total magnetisation
0.5897
μB

Additional Information

Prototype ID

ABC4D8_241_spg1

Decomposition

Al6Zn Al3Zn4 AlH3 CeAlH6

Computed at

2024-01-28 11:17:55.850834

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: agm007015320).

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 agm007015320
data_agm007015320
_cell_length_a     5.52548
_cell_length_b     5.71182
_cell_length_c     6.05823
_cell_angle_alpha  118.18062
_cell_angle_beta   112.19246
_cell_angle_gamma  92.15522
_cell_volume       150.48819
_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 0.26266 0.05156 0.70432 1.00000
  Al1 Al 0.68161 0.14734 0.38673 1.00000
  Al2 Al 0.55792 0.64430 0.89256 1.00000
  Al3 Al 0.53581 0.61909 0.31879 1.00000
  Al4 Al 0.08637 0.66426 0.91384 1.00000
  Zn1 Zn 0.91239 0.08506 0.03359 1.00000
  H1 H 0.80144 0.51233 0.50029 1.00000
  H2 H 0.20473 0.72695 0.25148 1.00000
  H3 H 0.44707 0.69039 0.59068 1.00000
  H4 H 0.70487 0.29105 0.00807 1.00000
  H5 H 0.02551 0.18763 0.39274 1.00000
  H6 H 0.95431 0.30721 0.76259 1.00000
  H7 H 0.50119 0.28950 0.59756 1.00000
  H8 H 0.32412 0.28333 0.14678 1.00000
Get direct link