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Ce2H(PtRh2)2

Alexandria ALEX

Alex-ID: agm006525414 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce2H(PtRh2)2
Alex-ID
agm006525414
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
140.46
ų
Cell a
5.8427
Å
Cell b
5.8427
Å
Cell c
5.8427
Å
α angle
120.27
°
β angle
120.27
°
γ angle
89.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2H(PtRh2)2
Ce
2.00 · 22.2%
H
1.00 · 11.1%
Pt
2.00 · 22.2%
Rh
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-0.6861
eV/atom
Corrected total energy
-62.8646
eV
Raw total energy
-62.8646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_483_spg12

Decomposition

CeHRh3 CePt2Rh

Computed at

2024-04-07 10:18:18

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: agm006525414).

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 agm006525414
data_agm006525414
_cell_length_a     5.84268
_cell_length_b     5.84268
_cell_length_c     5.84268
_cell_angle_alpha  120.26692
_cell_angle_beta   120.26692
_cell_angle_gamma  89.53830
_cell_volume       140.45902
_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 0.72945 0.72945 0.00000 1.00000
  Ce2 Ce 0.27055 0.27055 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.25000 0.75000 0.50000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.24512 0.24512 0.49025 1.00000
  Rh2 Rh 0.75488 0.24512 0.00000 1.00000
  Rh3 Rh 0.75488 0.75488 0.50975 1.00000
  Rh4 Rh 0.24512 0.75488 0.00000 1.00000
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