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CeAl(H4Pt)2

Alexandria ALEX

Alex-ID: agm007299441 · Space group: C2/m (#12)

Basic Information

Formula
CeAl(H4Pt)2
Alex-ID
agm007299441
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
117.33
ų
Cell a
3.6872
Å
Cell b
4.3767
Å
Cell c
8.0283
Å
α angle
92.94
°
β angle
89.98
°
γ angle
114.90
°

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
0.1413
eV/atom
Formation energy
-0.3175
eV/atom
Corrected total energy
-51.5837
eV
Raw total energy
-51.5837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
6.4651
Total magnetisation
0.8258
μB

Additional Information

Prototype ID

ABC2D8_26_spg147

Decomposition

CeH6Pt H2 AlPt

Computed at

2025-04-29 18:09:01

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: agm007299441).

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 agm007299441
data_agm007299441
_cell_length_a     3.68723
_cell_length_b     4.37675
_cell_length_c     8.02829
_cell_angle_alpha  92.93637
_cell_angle_beta   89.98270
_cell_angle_gamma  114.90075
_cell_volume       117.33009
_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 0.43513 0.87005 0.29807 1.00000
  H2 H 0.79607 0.59238 0.10430 1.00000
  H3 H 0.13937 0.27872 0.21574 1.00000
  H4 H 0.56487 0.12995 0.70193 1.00000
  H5 H 0.20393 0.40762 0.89570 1.00000
  H6 H 0.86063 0.72128 0.78426 1.00000
  H7 H 0.30200 0.60390 0.56612 1.00000
  H8 H 0.69800 0.39610 0.43388 1.00000
  Pt1 Pt 0.37615 0.75227 0.78650 1.00000
  Pt2 Pt 0.62385 0.24773 0.21350 1.00000
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