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Ce2H5Pt2

Alexandria ALEX

Alex-ID: agm007307840 · Space group: Imma (#74)

Basic Information

Formula
Ce2H5Pt2
Alex-ID
agm007307840
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
213.40
ų
Cell a
8.8709
Å
Cell b
8.8709
Å
Cell c
8.8709
Å
α angle
146.41
°
β angle
146.30
°
γ angle
48.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2H5Pt2
Ce
4.00 · 22.2%
H
10.00 · 55.6%
Pt
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0955
eV/atom
Formation energy
-0.5699
eV/atom
Corrected total energy
-90.7433
eV
Raw total energy
-90.7433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
25.2443
Total magnetisation
5.1370
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

CeH3Pt CeH3 CePt3

Computed at

2024-03-05 12:51:04.853531

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: agm007307840).

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 agm007307840
data_agm007307840
_cell_length_a     8.87089
_cell_length_b     8.87089
_cell_length_c     8.87089
_cell_angle_alpha  146.41046
_cell_angle_beta   146.29670
_cell_angle_gamma  48.32194
_cell_volume       213.40341
_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 0.12183 0.61879 0.48399 1.00000
  Ce2 Ce 0.87817 0.36216 0.49696 1.00000
  Ce3 Ce 0.63480 0.11879 0.49696 1.00000
  Ce4 Ce 0.36520 0.86216 0.48399 1.00000
  H1 H 0.25183 0.24224 0.49038 1.00000
  H2 H 0.74817 0.23855 0.99041 1.00000
  H3 H 0.25186 0.74224 0.99041 1.00000
  H4 H 0.74814 0.73855 0.49038 1.00000
  H5 H 0.15647 0.12963 0.00778 1.00000
  H6 H 0.84353 0.85131 0.97317 1.00000
  H7 H 0.62185 0.62963 0.97317 1.00000
  H8 H 0.37815 0.35131 0.00778 1.00000
  H9 H 0.00003 0.99044 0.49048 1.00000
  H10 H 0.99997 0.49044 0.99041 1.00000
  Pt1 Pt 0.00000 0.99039 0.99039 1.00000
  Pt2 Pt 0.50000 0.49039 0.99039 1.00000
  Pt3 Pt 0.28417 0.24047 0.02465 1.00000
  Pt4 Pt 0.71583 0.74047 0.95630 1.00000
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