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CeAl(H4Pt)2

Alexandria ALEX

Alex-ID: agm007307452 · Space group: P-1 (#2)

Basic Information

Formula
CeAl(H4Pt)2
Alex-ID
agm007307452
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
116.27
ų
Cell a
4.4852
Å
Cell b
4.5702
Å
Cell c
6.6399
Å
α angle
88.03
°
β angle
104.20
°
γ angle
117.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAl(H4Pt)2
Ce
1.00 · 8.3%
Al
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0971
eV/atom
Formation energy
-0.3617
eV/atom
Corrected total energy
-52.1139
eV
Raw total energy
-52.1139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0329
eV
DOS at Fermi level
6.1466
Total magnetisation
0.9533
μB

Additional Information

Prototype ID

ABC2D8_1074_spg2

Decomposition

CeH6Pt H2 AlPt

Computed at

2024-02-09 12:13:42

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: agm007307452).

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 agm007307452
data_agm007307452
_cell_length_a     4.48515
_cell_length_b     4.57016
_cell_length_c     6.63994
_cell_angle_alpha  88.02694
_cell_angle_beta   104.19699
_cell_angle_gamma  117.74644
_cell_volume       116.27037
_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 0.31353 0.29018 0.24711 1.00000
  H2 H 0.82250 0.41078 0.26550 1.00000
  H3 H 0.58037 0.83211 0.13635 1.00000
  H4 H 0.68647 0.70982 0.75289 1.00000
  H5 H 0.17750 0.58922 0.73450 1.00000
  H6 H 0.41963 0.16789 0.86365 1.00000
  H7 H 0.62594 0.25290 0.54334 1.00000
  H8 H 0.37406 0.74710 0.45666 1.00000
  Pt1 Pt 0.80407 0.39466 0.79336 1.00000
  Pt2 Pt 0.19593 0.60534 0.20664 1.00000
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