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CeH7(PdPt)2

Alexandria ALEX

Alex-ID: agm006704075 · Space group: Cm (#8)

Basic Information

Formula
CeH7(PdPt)2
Alex-ID
agm006704075
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
120.13
ų
Cell a
5.9243
Å
Cell b
5.9243
Å
Cell c
5.7644
Å
α angle
85.34
°
β angle
85.34
°
γ angle
36.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeH7(PdPt)2
Ce
1.00 · 8.3%
H
7.00 · 58.3%
Pd
2.00 · 16.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0963
eV/atom
Formation energy
-0.2883
eV/atom
Corrected total energy
-54.6330
eV
Raw total energy
-54.6330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
6.1606
Total magnetisation
0.6749
μB

Additional Information

Prototype ID

AB2C2D7_176_spg12

Decomposition

CeH6Pt CeH7Pd5 H4Pd Ce(HPt)3

Computed at

2024-02-24 19:28:10

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: agm006704075).

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 agm006704075
data_agm006704075
_cell_length_a     5.92430
_cell_length_b     5.92430
_cell_length_c     5.76436
_cell_angle_alpha  85.34079
_cell_angle_beta   85.34079
_cell_angle_gamma  36.58182
_cell_volume       120.13082
_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 0.98427 0.98427 0.02469 1.00000
  H1 H 0.11590 0.11590 0.38187 1.00000
  H2 H 0.20525 0.20525 0.81967 1.00000
  H3 H 0.42246 0.42246 0.33384 1.00000
  H4 H 0.85246 0.85246 0.68966 1.00000
  H5 H 0.78652 0.78652 0.26956 1.00000
  H6 H 0.55016 0.55016 0.72968 1.00000
  H7 H 0.60305 0.60305 0.10552 1.00000
  Pd1 Pd 0.60692 0.60692 0.41423 1.00000
  Pd2 Pd 0.38081 0.38081 0.66496 1.00000
  Pt1 Pt 0.28741 0.28741 0.20525 1.00000
  Pt2 Pt 0.70443 0.70443 0.86107 1.00000
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