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CaCe(B2Rh3)2

Alexandria ALEX

Alex-ID: agm022063322 · Space group: Pmmm (#47)

Basic Information

Formula
CaCe(B2Rh3)2
Alex-ID
agm022063322
Elements
4
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
160.85
ų
Cell a
2.9768
Å
Cell b
5.5838
Å
Cell c
9.6769
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCe(B2Rh3)2
Ca
1.00 · 8.3%
Ce
1.00 · 8.3%
B
4.00 · 33.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-0.6422
eV/atom
Corrected total energy
-86.4610
eV
Raw total energy
-86.4610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
8.2751
Total magnetisation
0.8621
μB

Additional Information

Prototype ID

ABC4D6_60_spg47

Decomposition

Ce2(B2Rh3)3 CeBRh3 Ca5(B5Rh7)2 Ce2B10Rh

Computed at

2024-12-25 17:54:05

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: agm022063322).

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 agm022063322
data_agm022063322
_cell_length_a     2.97680
_cell_length_b     5.58377
_cell_length_c     9.67693
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       160.84725
_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
  Ca1 Ca 0.00000 0.50000 0.50000 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  B1 B 0.00000 0.50000 0.83353 1.00000
  B2 B 0.00000 0.00000 0.33357 1.00000
  B3 B 0.00000 0.00000 0.66643 1.00000
  B4 B 0.00000 0.50000 0.16647 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
  Rh3 Rh 0.50000 0.75085 0.75113 1.00000
  Rh4 Rh 0.50000 0.24915 0.24887 1.00000
  Rh5 Rh 0.50000 0.24915 0.75113 1.00000
  Rh6 Rh 0.50000 0.75085 0.24887 1.00000
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