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CeAl(H2Pt)2

Alexandria ALEX

Alex-ID: agm007124650 · Space group: P1 (#1)

Basic Information

Formula
CeAl(H2Pt)2
Alex-ID
agm007124650
Elements
4
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
103.83
ų
Cell a
5.0594
Å
Cell b
4.2838
Å
Cell c
4.8239
Å
α angle
96.30
°
β angle
90.06
°
γ angle
87.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAl(H2Pt)2
Ce
1.00 · 12.5%
Al
1.00 · 12.5%
H
4.00 · 50.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2337
eV/atom
Formation energy
-0.4288
eV/atom
Corrected total energy
-38.2444
eV
Raw total energy
-38.2444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
5.9681
Total magnetisation
0.6331
μB

Additional Information

Prototype ID

ABC2D4_418_spg8

Decomposition

CeH3Pt CeH5Pt AlPt

Computed at

2024-03-05 10:44:45.522230

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: agm007124650).

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 agm007124650
data_agm007124650
_cell_length_a     5.05937
_cell_length_b     4.28383
_cell_length_c     4.82388
_cell_angle_alpha  96.30053
_cell_angle_beta   90.06238
_cell_angle_gamma  87.60914
_cell_volume       103.82779
_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 0.55979 0.51580 0.48476 1.00000
  Al1 Al 0.22822 0.98869 0.99986 1.00000
  H1 H 0.36218 0.04133 0.55539 1.00000
  H2 H 0.72354 0.97368 0.32020 1.00000
  H3 H 0.90787 0.26822 0.74329 1.00000
  H4 H 0.07408 0.55848 0.43366 1.00000
  Pt1 Pt 0.04564 0.95466 0.48424 1.00000
  Pt2 Pt 0.71163 0.08619 0.97861 1.00000
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