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Ce3HPt8

Alexandria ALEX

Alex-ID: agm005998697 · Space group: R3m (#160)

Basic Information

Formula
Ce3HPt8
Alex-ID
agm005998697
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
229.99
ų
Cell a
5.4497
Å
Cell b
5.4497
Å
Cell c
9.4794
Å
α angle
73.29
°
β angle
73.29
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3HPt8
Ce
3.00 · 25.0%
H
1.00 · 8.3%
Pt
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0858
eV/atom
Formation energy
-0.8272
eV/atom
Corrected total energy
-79.6721
eV
Raw total energy
-79.6721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5799
Total magnetisation
1.8315
μB

Additional Information

Prototype ID

AB3C8_228_spg160

Decomposition

CeH3 CePt3

Computed at

2023-07-10 12:23:22.495967

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: agm005998697).

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 agm005998697
data_agm005998697
_cell_length_a     5.44972
_cell_length_b     5.44972
_cell_length_c     9.47941
_cell_angle_alpha  73.29463
_cell_angle_beta   73.29463
_cell_angle_gamma  60.00000
_cell_volume       229.99261
_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 0.61571 0.61571 0.15288 1.00000
  Ce2 Ce 0.00841 0.00841 0.97476 1.00000
  Ce3 Ce 0.48491 0.48491 0.54526 1.00000
  H1 H 0.18895 0.18895 0.43316 1.00000
  Pt1 Pt 0.55797 0.05286 0.83121 1.00000
  Pt2 Pt 0.05359 0.56351 0.32932 1.00000
  Pt3 Pt 0.55797 0.55797 0.83121 1.00000
  Pt4 Pt 0.05359 0.05359 0.32932 1.00000
  Pt5 Pt 0.80585 0.80585 0.58246 1.00000
  Pt6 Pt 0.30670 0.30670 0.07989 1.00000
  Pt7 Pt 0.05286 0.55797 0.83121 1.00000
  Pt8 Pt 0.56351 0.05359 0.32932 1.00000
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