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CeH8Pt2Pb

Alexandria ALEX

Alex-ID: agm007453017 · Space group: P-1 (#2)

Basic Information

Formula
CeH8Pt2Pb
Alex-ID
agm007453017
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
136.87
ų
Cell a
4.6286
Å
Cell b
4.6864
Å
Cell c
7.9186
Å
α angle
92.10
°
β angle
101.23
°
γ angle
124.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeH8Pt2Pb
Ce
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-0.3202
eV/atom
Corrected total energy
-51.5790
eV
Raw total energy
-51.5790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
7.4046
Total magnetisation
1.0672
μB

Additional Information

Prototype ID

ABC2D8_869_spg12

Decomposition

CeH6Pt Ce(HPt)3 H6Pb PtPb4

Computed at

2024-03-05 21:44:37.883779

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: agm007453017).

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 agm007453017
data_agm007453017
_cell_length_a     4.62865
_cell_length_b     4.68637
_cell_length_c     7.91863
_cell_angle_alpha  92.10029
_cell_angle_beta   101.23332
_cell_angle_gamma  124.30839
_cell_volume       136.87195
_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 0.50000 0.50000 1.00000
  H1 H 0.32918 0.69361 0.05149 1.00000
  H2 H 0.35563 0.96953 0.30410 1.00000
  H3 H 0.67082 0.30639 0.94851 1.00000
  H4 H 0.64437 0.03047 0.69590 1.00000
  H5 H 0.33166 0.48729 0.78903 1.00000
  H6 H 0.66834 0.51271 0.21097 1.00000
  H7 H 0.31208 0.19349 0.52484 1.00000
  H8 H 0.68792 0.80651 0.47516 1.00000
  Pt1 Pt 0.48562 0.25671 0.74009 1.00000
  Pt2 Pt 0.51438 0.74329 0.25991 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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