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Sc3(TiRh)2

Alexandria ALEX

Alex-ID: agm009967973 · Space group: C2/m (#12)

Basic Information

Formula
Sc3(TiRh)2
Alex-ID
agm009967973
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
126.78
ų
Cell a
5.6781
Å
Cell b
5.6781
Å
Cell c
7.3430
Å
α angle
81.22
°
β angle
81.22
°
γ angle
32.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3(TiRh)2
Sc
3.00 · 42.9%
Ti
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0675
eV/atom
Formation energy
-0.5253
eV/atom
Corrected total energy
-53.1644
eV
Raw total energy
-53.1644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0290
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B2C3_533_spg12

Decomposition

Sc11Rh4 Ti ScRh

Computed at

2024-04-06 14:58:37

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: agm009967973).

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 agm009967973
data_agm009967973
_cell_length_a     5.67810
_cell_length_b     5.67810
_cell_length_c     7.34299
_cell_angle_alpha  81.21925
_cell_angle_beta   81.21925
_cell_angle_gamma  32.84805
_cell_volume       126.77627
_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 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.62792 0.62792 0.57165 1.00000
  Sc3 Sc 0.37208 0.37208 0.42835 1.00000
  Ti1 Ti 0.75603 0.75603 0.15100 1.00000
  Ti2 Ti 0.24397 0.24397 0.84900 1.00000
  Rh1 Rh 0.92626 0.92626 0.72259 1.00000
  Rh2 Rh 0.07374 0.07374 0.27741 1.00000
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