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CeRh2

Alexandria ALEX

Alex-ID: agm008023481 · Space group: Cmmm (#65)

Basic Information

Formula
CeRh2
Alex-ID
agm008023481
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
108.38
ų
Cell a
6.8507
Å
Cell b
6.8507
Å
Cell c
4.0706
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeRh2
Ce
2.00 · 33.3%
Rh
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-0.6997
eV/atom
Corrected total energy
-45.4715
eV
Raw total energy
-45.4715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
4.4780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_6512_spg2

Decomposition

CeRh2

Computed at

2024-05-05 09:36:30.564506

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: agm008023481).

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 agm008023481
data_agm008023481
_cell_length_a     6.85070
_cell_length_b     6.85070
_cell_length_c     4.07061
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.43881
_cell_volume       108.37573
_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 0.14720 0.85280 0.00000 1.00000
  Ce2 Ce 0.85280 0.14720 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.66438 0.33562 0.50000 1.00000
  Rh3 Rh 0.50000 0.50000 0.00000 1.00000
  Rh4 Rh 0.33562 0.66438 0.50000 1.00000
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