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Sc4CuRh3

Alexandria ALEX

Alex-ID: agm044972565 · Space group: P4/mmm (#123)

Basic Information

Formula
Sc4CuRh3
Alex-ID
agm044972565
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
136.47
ų
Cell a
6.3631
Å
Cell b
6.3631
Å
Cell c
3.3706
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4CuRh3
Sc
4.00 · 50.0%
Cu
1.00 · 12.5%
Rh
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.8179
eV/atom
Corrected total energy
-58.0839
eV
Raw total energy
-58.0839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_331_spg123

Decomposition

Sc3CuRh2 ScRh

Computed at

2024-12-09 15:18:20

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: agm044972565).

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 agm044972565
data_agm044972565
_cell_length_a     6.36305
_cell_length_b     6.36305
_cell_length_c     3.37057
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       136.46901
_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 0.75223 0.24777 0.00000 1.00000
  Sc2 Sc 0.24777 0.75223 0.00000 1.00000
  Sc3 Sc 0.24777 0.24777 0.00000 1.00000
  Sc4 Sc 0.75223 0.75223 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50000 0.50000 1.00000
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