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Ce6Sn2HPt

Alexandria ALEX

Alex-ID: agm007223352 · Space group: Fm-3m (#225)

Basic Information

Formula
Ce6Sn2HPt
Alex-ID
agm007223352
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
268.11
ų
Cell a
7.2379
Å
Cell b
7.2379
Å
Cell c
7.2379
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Sn2HPt
Ce
6.00 · 60.0%
Sn
2.00 · 20.0%
H
1.00 · 10.0%
Pt
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1874
eV/atom
Formation energy
-0.4310
eV/atom
Corrected total energy
-57.2463
eV
Raw total energy
-57.2463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
25.3684
Total magnetisation
5.5653
μB

Additional Information

Prototype ID

ABC2D6_2247_spg1

Decomposition

CePt Ce3Sn Ce5Sn4 Ce2SnH2

Computed at

2024-05-29 10:44:23.721627

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: agm007223352).

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 agm007223352
data_agm007223352
_cell_length_a     7.23786
_cell_length_b     7.23786
_cell_length_c     7.23786
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       268.11143
_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 0.73205 0.26795 0.26795 1.00000
  Ce2 Ce 0.26795 0.26795 0.73205 1.00000
  Ce3 Ce 0.73205 0.26795 0.73205 1.00000
  Ce4 Ce 0.26795 0.73205 0.26795 1.00000
  Ce5 Ce 0.73205 0.73205 0.26795 1.00000
  Ce6 Ce 0.26795 0.73205 0.73205 1.00000
  Sn1 Sn 0.25000 0.25000 0.25000 1.00000
  Sn2 Sn 0.75000 0.75000 0.75000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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