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CaSc3Rh4

Alexandria ALEX

Alex-ID: agm005960331 · Space group: R-3m (#166)

Basic Information

Formula
CaSc3Rh4
Alex-ID
agm005960331
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
139.83
ų
Cell a
4.6056
Å
Cell b
4.6056
Å
Cell c
8.0629
Å
α angle
73.41
°
β angle
73.41
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSc3Rh4
Sc
3.00 · 37.5%
Ca
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.8415
eV/atom
Corrected total energy
-57.1343
eV
Raw total energy
-57.1343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6909
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

CaSc4Rh5 CaSc2Rh3

Computed at

2023-09-15 14:56:04.750407

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: agm005960331).

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 agm005960331
data_agm005960331
_cell_length_a     4.60560
_cell_length_b     4.60560
_cell_length_c     8.06293
_cell_angle_alpha  73.40506
_cell_angle_beta   73.40506
_cell_angle_gamma  60.00000
_cell_volume       139.82801
_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
  Sc1 Sc 0.24899 0.24899 0.25304 1.00000
  Sc2 Sc 0.75101 0.75101 0.74696 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.87118 0.87118 0.38647 1.00000
  Rh2 Rh 0.38022 0.38022 0.85933 1.00000
  Rh3 Rh 0.12882 0.12882 0.61353 1.00000
  Rh4 Rh 0.61978 0.61978 0.14067 1.00000
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