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CeH12Pt5

Alexandria ALEX

Alex-ID: agm006559092 · Space group: P-1 (#2)

Basic Information

Formula
CeH12Pt5
Alex-ID
agm006559092
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
176.88
ų
Cell a
5.2130
Å
Cell b
5.7936
Å
Cell c
6.8317
Å
α angle
93.00
°
β angle
108.57
°
γ angle
112.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeH12Pt5
Ce
1.00 · 5.6%
H
12.00 · 66.7%
Pt
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-0.2228
eV/atom
Corrected total energy
-79.2621
eV
Raw total energy
-79.2621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
8.3296
Total magnetisation
0.7859
μB

Additional Information

Prototype ID

AB5C12_153_spg2

Decomposition

Ce(HPt)3 Ce(H3Pt)4 H3Pt

Computed at

2024-02-26 10:34:47

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: agm006559092).

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 agm006559092
data_agm006559092
_cell_length_a     5.21295
_cell_length_b     5.79362
_cell_length_c     6.83170
_cell_angle_alpha  93.00396
_cell_angle_beta   108.56877
_cell_angle_gamma  112.63266
_cell_volume       176.88126
_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 0.50000 0.00000 0.50000 1.00000
  H1 H 0.72783 0.41270 0.77073 1.00000
  H2 H 0.27217 0.58730 0.22927 1.00000
  H3 H 0.73404 0.69726 0.00892 1.00000
  H4 H 0.26596 0.30274 0.99108 1.00000
  H5 H 0.26929 0.66501 0.84518 1.00000
  H6 H 0.73071 0.33499 0.15482 1.00000
  H7 H 0.21251 0.24420 0.58946 1.00000
  H8 H 0.78749 0.75580 0.41054 1.00000
  H9 H 0.77780 0.12724 0.86977 1.00000
  H10 H 0.22220 0.87276 0.13023 1.00000
  H11 H 0.90236 0.02657 0.22181 1.00000
  H12 H 0.09764 0.97343 0.77819 1.00000
  Pt1 Pt 0.00765 0.68557 0.63009 1.00000
  Pt2 Pt 0.99235 0.31443 0.36991 1.00000
  Pt3 Pt 0.51683 0.47010 0.23569 1.00000
  Pt4 Pt 0.48317 0.52990 0.76431 1.00000
  Pt5 Pt 0.00000 0.00000 0.00000 1.00000
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