Navigation

HEAS Data Platform · Materials Science Database

ScSnRh4

Alexandria ALEX

Alex-ID: agm005873166 · Space group: C2/m (#12)

Basic Information

Formula
ScSnRh4
Alex-ID
agm005873166
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
96.08
ų
Cell a
3.7421
Å
Cell b
5.0262
Å
Cell c
6.4493
Å
α angle
107.09
°
β angle
73.13
°
γ angle
68.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScSnRh4
Sc
1.00 · 16.7%
Sn
1.00 · 16.7%
Rh
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1838
eV/atom
Formation energy
-0.4347
eV/atom
Corrected total energy
-42.3483
eV
Raw total energy
-42.3483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1155_spg12

Decomposition

ScRh7 SnRh2 Sc2SnRh5

Computed at

2023-07-31 07:02:51.028359

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: agm005873166).

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 agm005873166
data_agm005873166
_cell_length_a     3.74212
_cell_length_b     5.02622
_cell_length_c     6.44928
_cell_angle_alpha  107.08858
_cell_angle_beta   73.13493
_cell_angle_gamma  68.14498
_cell_volume       96.08488
_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 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.83779 0.49669 0.82773 1.00000
  Rh2 Rh 0.32973 0.01155 0.32899 1.00000
  Rh3 Rh 0.16221 0.50331 0.17227 1.00000
  Rh4 Rh 0.67027 0.98845 0.67101 1.00000
Get direct link