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Ce4H8Pt

Alexandria ALEX

Alex-ID: agm097365597 · Space group: P1 (#1)

Basic Information

Formula
Ce4H8Pt
Alex-ID
agm097365597
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
167.74
ų
Cell a
3.7890
Å
Cell b
7.0801
Å
Cell c
7.1463
Å
α angle
118.06
°
β angle
96.52
°
γ angle
83.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4H8Pt
Ce
4.00 · 30.8%
H
8.00 · 61.5%
Pt
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1186
eV/atom
Formation energy
-0.5648
eV/atom
Corrected total energy
-63.0839
eV
Raw total energy
-63.0839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
20.1528
Total magnetisation
3.4959
μB

Additional Information

Prototype ID

AB4C8_1756_spg8

Decomposition

CeH3 Ce4H9 CePt

Computed at

2025-06-16 01:21:37

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: agm097365597).

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 agm097365597
data_agm097365597
_cell_length_a     3.78895
_cell_length_b     7.08013
_cell_length_c     7.14632
_cell_angle_alpha  118.05634
_cell_angle_beta   96.52356
_cell_angle_gamma  83.70428
_cell_volume       167.73925
_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 0.19753 0.03420 0.07628 1.00000
  Ce2 Ce 0.98181 0.03563 0.53018 1.00000
  Ce3 Ce 0.67418 0.51936 0.04020 1.00000
  Ce4 Ce 0.21076 0.51122 0.53568 1.00000
  H1 H 0.41357 0.15781 0.43153 1.00000
  H2 H 0.16344 0.27781 0.91844 1.00000
  H3 H 0.17213 0.63472 0.26898 1.00000
  H4 H 0.16649 0.64888 0.91760 1.00000
  H5 H 0.70001 0.32043 0.24838 1.00000
  H6 H 0.76355 0.39755 0.67234 1.00000
  H7 H 0.73965 0.88626 0.17789 1.00000
  H8 H 0.67997 0.70224 0.44352 1.00000
  Pt1 Pt 0.63692 0.87388 0.73898 1.00000
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