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CeAsRh2

Alexandria ALEX

Alex-ID: agm005774737 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
CeAsRh2
Alex-ID
agm005774737
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
145.82
ų
Cell a
5.8569
Å
Cell b
4.3098
Å
Cell c
8.2272
Å
α angle
90.00
°
β angle
135.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeAsRh2
Ce
2.00 · 25.0%
As
2.00 · 25.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1259
eV/atom
Formation energy
-0.8016
eV/atom
Corrected total energy
-56.9856
eV
Raw total energy
-56.9856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_43_spg59

Decomposition

CeAsRh Ce4AsRh12 Ce7As12Rh17

Computed at

2023-07-14 15:19:25.173248

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: agm005774737).

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 agm005774737
data_agm005774737
_cell_length_a     5.85690
_cell_length_b     4.30984
_cell_length_c     8.22721
_cell_angle_alpha  89.99964
_cell_angle_beta   135.39991
_cell_angle_gamma  90.00020
_cell_volume       145.81894
_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 0.87616 0.25000 0.74993 1.00000
  Ce2 Ce 0.12384 0.75000 0.25007 1.00000
  As1 As 0.46395 0.75000 0.75001 1.00000
  As2 As 0.53605 0.25000 0.24999 1.00000
  Rh1 Rh 0.15953 0.25000 0.50900 1.00000
  Rh2 Rh 0.84047 0.75000 0.49100 1.00000
  Rh3 Rh 0.64115 0.25000 0.99060 1.00000
  Rh4 Rh 0.35885 0.75000 0.00940 1.00000
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