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Ce(Pt2Rh)2

Alexandria ALEX

Alex-ID: agm005941365 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce(Pt2Rh)2
Alex-ID
agm005941365
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
120.78
ų
Cell a
5.3573
Å
Cell b
5.4500
Å
Cell c
5.4500
Å
α angle
76.03
°
β angle
60.60
°
γ angle
60.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(Pt2Rh)2
Ce
1.00 · 14.3%
Pt
4.00 · 57.1%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-0.5149
eV/atom
Corrected total energy
-48.5932
eV
Raw total energy
-48.5932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
6.0544
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C4_115_spg139

Decomposition

Ce2Pt5Rh CePt5 Rh

Computed at

2023-10-14 17:22:43

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: agm005941365).

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 agm005941365
data_agm005941365
_cell_length_a     5.35731
_cell_length_b     5.45001
_cell_length_c     5.45002
_cell_angle_alpha  76.03411
_cell_angle_beta   60.60131
_cell_angle_gamma  60.60145
_cell_volume       120.78234
_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 0.00003 0.00000 1.00000 1.00000
  Pt1 Pt 0.70651 0.58693 0.00006 1.00000
  Pt2 Pt 0.29347 0.41307 0.99994 1.00000
  Pt3 Pt 0.70653 0.00006 0.58691 1.00000
  Pt4 Pt 0.29347 0.99994 0.41309 1.00000
  Rh1 Rh 0.74971 0.50033 0.50033 1.00000
  Rh2 Rh 0.25029 0.49967 0.49967 1.00000
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