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CePtRh3

Alexandria ALEX

Alex-ID: agm003724971 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CePtRh3
Alex-ID
agm003724971
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
240.02
ų
Cell a
5.1698
Å
Cell b
7.4478
Å
Cell c
7.4478
Å
α angle
123.18
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePtRh3
Ce
2.00 · 20.0%
Pt
2.00 · 20.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.6980
eV/atom
Formation energy
0.0861
eV/atom
Corrected total energy
-67.2917
eV
Raw total energy
-67.2917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
12.4388
Total magnetisation
0.6088
μB

Additional Information

Prototype ID

ABC3_5028_spg63

Decomposition

CeRh7 Ce2PtRh5 CePt2Rh

Computed at

2022-04-16 22:22:04.994368

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: agm003724971).

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 agm003724971
data_agm003724971
_cell_length_a     5.16981
_cell_length_b     7.44782
_cell_length_c     7.44782
_cell_angle_alpha  123.17706
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.02130
_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 0.64432 0.35568 1.00000
  Ce2 Ce 0.25000 0.35568 0.64432 1.00000
  Pt1 Pt 0.75000 0.82567 0.17433 1.00000
  Pt2 Pt 0.25000 0.17433 0.82567 1.00000
  Rh1 Rh 0.75000 0.65869 0.70939 1.00000
  Rh2 Rh 0.75000 0.29061 0.34131 1.00000
  Rh3 Rh 0.25000 0.70939 0.65869 1.00000
  Rh4 Rh 0.25000 0.34131 0.29061 1.00000
  Rh5 Rh 0.00000 0.00000 0.00000 1.00000
  Rh6 Rh 0.50000 0.00000 0.00000 1.00000
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