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Sc2Rh

Alexandria ALEX

Alex-ID: agm005470194 · Space group: I4_1/amd (#141)

Basic Information

Formula
Sc2Rh
Alex-ID
agm005470194
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
124.16
ų
Cell a
12.9715
Å
Cell b
12.9715
Å
Cell c
12.9715
Å
α angle
166.20
°
β angle
166.20
°
γ angle
19.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Rh
Sc
4.00 · 66.7%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1531
eV/atom
Formation energy
-0.5530
eV/atom
Corrected total energy
-43.3469
eV
Raw total energy
-43.3469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.8986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1922_spg141

Decomposition

Sc11Rh4 ScRh

Computed at

2023-03-21 20:07:52.402739

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: agm005470194).

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 agm005470194
data_agm005470194
_cell_length_a     12.97145
_cell_length_b     12.97145
_cell_length_c     12.97145
_cell_angle_alpha  166.20051
_cell_angle_beta   166.20051
_cell_angle_gamma  19.56319
_cell_volume       124.16131
_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 0.18455 0.68455 0.50000 1.00000
  Sc2 Sc 0.31545 0.81545 0.50000 1.00000
  Sc3 Sc 0.43455 0.43455 0.00000 1.00000
  Sc4 Sc 0.56545 0.56545 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.75000 0.25000 0.50000 1.00000
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