Navigation

HEAS Data Platform · Materials Science Database

Ce(B3Rh)2

Alexandria ALEX

Alex-ID: agm002137481 · Space group: Immm (#71)

Basic Information

Formula
Ce(B3Rh)2
Alex-ID
agm002137481
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
92.17
ų
Cell a
3.3370
Å
Cell b
5.6078
Å
Cell c
5.6078
Å
α angle
70.59
°
β angle
72.69
°
γ angle
72.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(B3Rh)2
B
6.00 · 66.7%
Rh
2.00 · 22.2%
Ce
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1229
eV/atom
Formation energy
-0.4130
eV/atom
Corrected total energy
-64.4187
eV
Raw total energy
-64.4187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
7.9095
Total magnetisation
0.0834
μB

Additional Information

Prototype ID

AB2C6_96_spg71

Decomposition

Ce2(B2Rh3)3 Ce2B10Rh BRh

Computed at

2018-06-01 18:17:20

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: agm002137481).

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 agm002137481
data_agm002137481
_cell_length_a     3.33701
_cell_length_b     5.60782
_cell_length_c     5.60782
_cell_angle_alpha  70.59473
_cell_angle_beta   72.68886
_cell_angle_gamma  72.68886
_cell_volume       92.16686
_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
  B1 B 0.69441 0.07279 0.54602 1.00000
  B2 B 0.30559 0.92721 0.45398 1.00000
  B3 B 0.30559 0.45398 0.92721 1.00000
  B4 B 0.50000 0.65139 0.34861 1.00000
  B5 B 0.50000 0.34861 0.65139 1.00000
  B6 B 0.69441 0.54602 0.07279 1.00000
  Rh1 Rh 0.83094 0.66282 0.66282 1.00000
  Rh2 Rh 0.16906 0.33718 0.33718 1.00000
  Ce1 Ce 1.00000 0.00000 0.00000 1.00000
Get direct link