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Ce3B4Rh4C3

Alexandria ALEX

Alex-ID: agm016567290 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce3B4Rh4C3
Alex-ID
agm016567290
Elements
4
Sites
14
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
186.65
ų
Cell a
13.0201
Å
Cell b
13.0201
Å
Cell c
13.0201
Å
α angle
163.09
°
β angle
163.09
°
γ angle
24.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3B4Rh4C3
Ce
3.00 · 21.4%
B
4.00 · 28.6%
Rh
4.00 · 28.6%
C
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-0.5727
eV/atom
Corrected total energy
-109.6062
eV
Raw total energy
-109.6062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5715
Total magnetisation
0.5904
μB

Additional Information

Prototype ID

A3B3C4D4_7_spg139

Decomposition

Ce3B2Rh9 Ce(BC)2 CeB2C CeRh

Computed at

2025-02-26 18:48:11

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: agm016567290).

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 agm016567290
data_agm016567290
_cell_length_a     13.02011
_cell_length_b     13.02011
_cell_length_c     13.02011
_cell_angle_alpha  163.09210
_cell_angle_beta   163.09210
_cell_angle_gamma  23.99978
_cell_volume       186.65023
_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 0.30055 0.30055 0.00000 1.00000
  Ce2 Ce 0.69945 0.69945 0.00000 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  B1 B 0.14564 0.14564 0.00000 1.00000
  B2 B 0.44096 0.44096 0.00000 1.00000
  B3 B 0.85436 0.85436 0.00000 1.00000
  B4 B 0.55904 0.55904 0.00000 1.00000
  Rh1 Rh 0.10163 0.60163 0.50000 1.00000
  Rh2 Rh 0.89837 0.39837 0.50000 1.00000
  Rh3 Rh 0.39837 0.89837 0.50000 1.00000
  Rh4 Rh 0.60163 0.10163 0.50000 1.00000
  C1 C 0.20642 0.20642 0.00000 1.00000
  C2 C 0.79358 0.79358 0.00000 1.00000
  C3 C 0.50000 0.50000 0.00000 1.00000
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