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Ce2SiHPt

Alexandria ALEX

Alex-ID: agm007491840 · Space group: P2_1/m (#11)

Basic Information

Formula
Ce2SiHPt
Alex-ID
agm007491840
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
189.67
ų
Cell a
4.1241
Å
Cell b
5.9570
Å
Cell c
8.2508
Å
α angle
69.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2SiHPt
Ce
4.00 · 40.0%
Si
2.00 · 20.0%
H
2.00 · 20.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-0.8462
eV/atom
Corrected total energy
-61.6987
eV
Raw total energy
-61.6987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
14.9613
Total magnetisation
1.7338
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

Ce5Si3H CeSiPt CeH2 CePt

Computed at

2024-03-16 23:47:51.150406

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: agm007491840).

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 agm007491840
data_agm007491840
_cell_length_a     4.12405
_cell_length_b     5.95699
_cell_length_c     8.25077
_cell_angle_alpha  69.34872
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       189.67187
_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 0.25000 0.29793 0.42277 1.00000
  Ce2 Ce 0.25000 0.28771 0.92596 1.00000
  Ce3 Ce 0.75000 0.70207 0.57723 1.00000
  Ce4 Ce 0.75000 0.71229 0.07404 1.00000
  Si1 Si 0.75000 0.12425 0.71597 1.00000
  Si2 Si 0.25000 0.87575 0.28403 1.00000
  H1 H 0.75000 0.50780 0.37651 1.00000
  H2 H 0.25000 0.49220 0.62349 1.00000
  Pt1 Pt 0.75000 0.14732 0.20562 1.00000
  Pt2 Pt 0.25000 0.85268 0.79438 1.00000
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