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Sc2TiRh3

Alexandria ALEX

Alex-ID: agm034932066 · Space group: Cmmm (#65)

Basic Information

Formula
Sc2TiRh3
Alex-ID
agm034932066
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
97.45
ų
Cell a
7.1868
Å
Cell b
7.1868
Å
Cell c
3.1443
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2TiRh3
Sc
2.00 · 33.3%
Ti
1.00 · 16.7%
Rh
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.9253
eV/atom
Corrected total energy
-48.1643
eV
Raw total energy
-48.1643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0869
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

Sc4TiRh5 TiRh

Computed at

2024-12-09 15:06:25

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: agm034932066).

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 agm034932066
data_agm034932066
_cell_length_a     7.18681
_cell_length_b     7.18681
_cell_length_c     3.14430
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.12473
_cell_volume       97.45457
_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 0.66667 0.33333 0.50000 1.00000
  Sc2 Sc 0.33333 0.66667 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.15807 0.84193 0.00000 1.00000
  Rh3 Rh 0.84193 0.15807 0.00000 1.00000
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