Navigation

HEAS Data Platform · Materials Science Database

CeAl(H4Pd)2

Alexandria ALEX

Alex-ID: agm007306576 · Space group: P-1 (#2)

Basic Information

Formula
CeAl(H4Pd)2
Alex-ID
agm007306576
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
117.78
ų
Cell a
4.6570
Å
Cell b
4.6820
Å
Cell c
6.5395
Å
α angle
91.92
°
β angle
81.76
°
γ angle
57.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAl(H4Pd)2
Ce
1.00 · 8.3%
Al
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1504
eV/atom
Formation energy
-0.2588
eV/atom
Corrected total energy
-49.0885
eV
Raw total energy
-49.0885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0347
eV
DOS at Fermi level
7.2892
Total magnetisation
0.9289
μB

Additional Information

Prototype ID

ABC2D8_300_spg2

Decomposition

CeH3 AlPd2 H2

Computed at

2024-02-09 08:58:23

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: agm007306576).

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 agm007306576
data_agm007306576
_cell_length_a     4.65697
_cell_length_b     4.68196
_cell_length_c     6.53947
_cell_angle_alpha  91.92497
_cell_angle_beta   81.76125
_cell_angle_gamma  57.36553
_cell_volume       117.77946
_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 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.69841 0.06505 0.22700 1.00000
  H2 H 0.19179 0.38165 0.09864 1.00000
  H3 H 0.31020 0.82398 0.16420 1.00000
  H4 H 0.30159 0.93495 0.77300 1.00000
  H5 H 0.80821 0.61835 0.90136 1.00000
  H6 H 0.68980 0.17602 0.83580 1.00000
  H7 H 0.31554 0.37435 0.55433 1.00000
  H8 H 0.68446 0.62565 0.44567 1.00000
  Pd1 Pd 0.24589 0.36344 0.81922 1.00000
  Pd2 Pd 0.75411 0.63656 0.18078 1.00000
Get direct link