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CaRh3C

Alexandria ALEX

Alex-ID: agm003049983 · Space group: P1 (#1)

Basic Information

Formula
CaRh3C
Alex-ID
agm003049983
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
150.61
ų
Cell a
5.7238
Å
Cell b
5.4347
Å
Cell c
5.7791
Å
α angle
84.56
°
β angle
103.83
°
γ angle
120.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaRh3C
C
2.00 · 20.0%
Rh
6.00 · 60.0%
Ca
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1301
eV/atom
Formation energy
-0.1350
eV/atom
Corrected total energy
-67.9104
eV
Raw total energy
-67.9104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0499
eV
DOS at Fermi level
7.4381
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1515_spg1

Decomposition

C CaRh2 Rh

Computed at

2016-03-09 15:39:22

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: agm003049983).

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 agm003049983
data_agm003049983
_cell_length_a     5.72382
_cell_length_b     5.43472
_cell_length_c     5.77910
_cell_angle_alpha  84.55522
_cell_angle_beta   103.83108
_cell_angle_gamma  120.32393
_cell_volume       150.60594
_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
  C1 C 0.82103 0.36514 0.69481 1.00000
  C2 C 0.36013 0.24196 0.08991 1.00000
  Rh1 Rh 0.62034 0.94826 0.61808 1.00000
  Rh2 Rh 0.62730 0.48966 0.88652 1.00000
  Rh3 Rh 0.12188 0.86474 0.19133 1.00000
  Rh4 Rh 0.57824 0.44133 0.39841 1.00000
  Rh5 Rh 0.11055 0.46196 0.50670 1.00000
  Rh6 Rh 0.11603 0.41208 0.00550 1.00000
  Ca1 Ca 0.64994 0.96898 0.13964 1.00000
  Ca2 Ca 0.12679 0.94732 0.67988 1.00000
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