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Ce2H6PtRh

Alexandria ALEX

Alex-ID: agm007434099 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce2H6PtRh
Alex-ID
agm007434099
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
107.86
ų
Cell a
5.1826
Å
Cell b
5.4242
Å
Cell c
5.4312
Å
α angle
95.35
°
β angle
118.35
°
γ angle
118.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2H6PtRh
Ce
2.00 · 20.0%
H
6.00 · 60.0%
Pt
1.00 · 10.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
-0.5615
eV/atom
Corrected total energy
-50.3605
eV
Raw total energy
-50.3605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
14.0730
Total magnetisation
2.7919
μB

Additional Information

Prototype ID

ABC2D6_378_spg139

Decomposition

CePt2 CeH3 CeH5Rh CeH4Rh

Computed at

2024-03-05 18:59:56.698127

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: agm007434099).

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 agm007434099
data_agm007434099
_cell_length_a     5.18261
_cell_length_b     5.42421
_cell_length_c     5.43119
_cell_angle_alpha  95.35000
_cell_angle_beta   118.34842
_cell_angle_gamma  118.30254
_cell_volume       107.85917
_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 0.49959 0.25015 0.74966 1.00000
  Ce2 Ce 0.49942 0.75008 0.24956 1.00000
  H1 H 0.49504 0.24784 0.24721 1.00000
  H2 H 0.99937 0.24871 0.24716 1.00000
  H3 H 0.50396 0.75235 0.75198 1.00000
  H4 H 0.99942 0.22185 0.77729 1.00000
  H5 H 0.99964 0.75149 0.75204 1.00000
  H6 H 0.99957 0.77832 0.22190 1.00000
  Pt1 Pt 0.99950 0.50012 0.49962 1.00000
  Rh1 Rh 0.99951 0.00011 0.99963 1.00000
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