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CaLa3Rh8

Alexandria ALEX

Alex-ID: agm005990763 · Space group: R3m (#160)

Basic Information

Formula
CaLa3Rh8
Alex-ID
agm005990763
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
226.29
ų
Cell a
5.4183
Å
Cell b
5.4183
Å
Cell c
9.4341
Å
α angle
73.31
°
β angle
73.31
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa3Rh8
Ca
1.00 · 8.3%
La
3.00 · 25.0%
Rh
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6362
eV/atom
Corrected total energy
-83.2303
eV
Raw total energy
-83.2303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1699
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

CaLa3Rh8

Computed at

2023-09-07 19:28:42.144657

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: agm005990763).

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 agm005990763
data_agm005990763
_cell_length_a     5.41829
_cell_length_b     5.41829
_cell_length_c     9.43406
_cell_angle_alpha  73.31161
_cell_angle_beta   73.31161
_cell_angle_gamma  60.00000
_cell_volume       226.28776
_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 0.87431 0.87431 0.37707 1.00000
  La1 La 0.37554 0.37554 0.87339 1.00000
  La2 La 0.99807 0.99807 0.00578 1.00000
  La3 La 0.50206 0.50206 0.49383 1.00000
  Rh1 Rh 0.93800 0.43676 0.18848 1.00000
  Rh2 Rh 0.43748 0.93798 0.68656 1.00000
  Rh3 Rh 0.43676 0.43676 0.18848 1.00000
  Rh4 Rh 0.93798 0.93798 0.68656 1.00000
  Rh5 Rh 0.18757 0.18757 0.43729 1.00000
  Rh6 Rh 0.68749 0.68749 0.93752 1.00000
  Rh7 Rh 0.43676 0.93800 0.18848 1.00000
  Rh8 Rh 0.93798 0.43748 0.68656 1.00000
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