Navigation

HEAS Data Platform · Materials Science Database

CaLaRhS

Alexandria ALEX

Alex-ID: agm002129239 · Space group: R3m (#160)

Basic Information

Formula
CaLaRhS
Alex-ID
agm002129239
Elements
4
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
303.32
ų
Cell a
4.0889
Å
Cell b
4.0889
Å
Cell c
20.9487
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLaRhS
Ca
3.00 · 25.0%
Rh
3.00 · 25.0%
S
3.00 · 25.0%
La
3.00 · 25.0%

Energy & Stability

Energy above hull
0.2195
eV/atom
Formation energy
-1.4137
eV/atom
Corrected total energy
-72.1891
eV
Raw total energy
-70.1987
eV

Electronic Structure

Indirect band gap
0.7267
eV
Direct band gap
0.7692
eV
DOS at Fermi level
-0.3170
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_796_spg160

Decomposition

LaRh CaS

Computed at

2021-11-16 16:46:28

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: agm002129239).

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 agm002129239
data_agm002129239
_cell_length_a     4.08890
_cell_length_b     4.08890
_cell_length_c     20.94873
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       303.31942
_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 0.00000 0.63450 1.00000
  Ca2 Ca 0.33333 0.66667 0.30117 1.00000
  Ca3 Ca 0.66667 0.33333 0.96783 1.00000
  Rh1 Rh 0.00000 0.00000 0.39379 1.00000
  Rh2 Rh 0.33333 0.66667 0.06046 1.00000
  Rh3 Rh 0.66667 0.33333 0.72713 1.00000
  S1 S 0.00000 0.00000 0.88948 1.00000
  S2 S 0.33333 0.66667 0.55615 1.00000
  S3 S 0.66667 0.33333 0.22281 1.00000
  La1 La 0.00000 0.00000 0.13147 1.00000
  La2 La 0.33333 0.66667 0.79813 1.00000
  La3 La 0.66667 0.33333 0.46480 1.00000
Get direct link