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Ce3(B3Rh4)2

Alexandria ALEX

Alex-ID: agm008197708 · Space group: Fmmm (#69)

Basic Information

Formula
Ce3(B3Rh4)2
Alex-ID
agm008197708
Elements
3
Sites
17
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
234.98
ų
Cell a
9.9479
Å
Cell b
9.0801
Å
Cell c
5.6385
Å
α angle
81.42
°
β angle
64.49
°
γ angle
34.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(B3Rh4)2
Ce
3.00 · 17.6%
B
6.00 · 35.3%
Rh
8.00 · 47.1%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-0.6681
eV/atom
Corrected total energy
-128.0350
eV
Raw total energy
-128.0350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
12.7142
Total magnetisation
2.3841
μB

Additional Information

Prototype ID

A3B6C8_0_spg69

Decomposition

Ce2(B2Rh3)3 Ce2B10Rh CeBRh3

Computed at

2024-12-25 18:23:04

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: agm008197708).

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 agm008197708
data_agm008197708
_cell_length_a     9.94794
_cell_length_b     9.08006
_cell_length_c     5.63854
_cell_angle_alpha  81.41864
_cell_angle_beta   64.49379
_cell_angle_gamma  34.08757
_cell_volume       234.97812
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.82213 0.82213 0.17787 1.00000
  Ce3 Ce 0.17787 0.17787 0.82213 1.00000
  B1 B 0.48169 0.17158 0.82842 1.00000
  B2 B 0.51831 0.82842 0.17158 1.00000
  B3 B 0.82842 0.51831 0.48169 1.00000
  B4 B 0.66893 0.33107 0.66893 1.00000
  B5 B 0.17158 0.48169 0.51831 1.00000
  B6 B 0.33107 0.66893 0.33107 1.00000
  Rh1 Rh 0.58632 0.58632 0.41368 1.00000
  Rh2 Rh 0.91439 0.91439 0.58561 1.00000
  Rh3 Rh 0.41439 0.41439 0.08561 1.00000
  Rh4 Rh 0.58561 0.58561 0.91439 1.00000
  Rh5 Rh 0.41368 0.41368 0.58632 1.00000
  Rh6 Rh 0.25000 0.25000 0.25000 1.00000
  Rh7 Rh 0.08561 0.08561 0.41439 1.00000
  Rh8 Rh 0.75000 0.75000 0.75000 1.00000
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