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CeSnHPd

Alexandria ALEX

Alex-ID: agm007604835 · Space group: Pnma (#62)

Basic Information

Formula
CeSnHPd
Alex-ID
agm007604835
Elements
4
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
285.28
ų
Cell a
4.5391
Å
Cell b
7.4098
Å
Cell c
8.4819
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSnHPd
Ce
4.00 · 25.0%
Sn
4.00 · 25.0%
H
4.00 · 25.0%
Pd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7264
eV/atom
Corrected total energy
-85.0990
eV
Raw total energy
-85.0990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
25.7399
Total magnetisation
3.0632
μB

Additional Information

Prototype ID

ABCD_1602_spg62

Decomposition

CeSnHPd

Computed at

2024-03-06 04:00:46.799133

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: agm007604835).

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 agm007604835
data_agm007604835
_cell_length_a     4.53915
_cell_length_b     7.40982
_cell_length_c     8.48193
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       285.28351
_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 0.75000 0.00973 0.30491 1.00000
  Ce2 Ce 0.25000 0.99027 0.69509 1.00000
  Ce3 Ce 0.25000 0.49027 0.80491 1.00000
  Ce4 Ce 0.75000 0.50973 0.19509 1.00000
  Sn1 Sn 0.75000 0.67406 0.57761 1.00000
  Sn2 Sn 0.25000 0.32594 0.42239 1.00000
  Sn3 Sn 0.25000 0.82594 0.07761 1.00000
  Sn4 Sn 0.75000 0.17406 0.92239 1.00000
  H1 H 0.25000 0.46229 0.07875 1.00000
  H2 H 0.75000 0.53771 0.92125 1.00000
  H3 H 0.75000 0.03771 0.57875 1.00000
  H4 H 0.25000 0.96229 0.42125 1.00000
  Pd1 Pd 0.75000 0.78417 0.89963 1.00000
  Pd2 Pd 0.25000 0.21583 0.10037 1.00000
  Pd3 Pd 0.25000 0.71583 0.39963 1.00000
  Pd4 Pd 0.75000 0.28417 0.60037 1.00000
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