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Sc4Co3Rh

Alexandria ALEX

Alex-ID: agm017757533 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc4Co3Rh
Alex-ID
agm017757533
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
125.06
ų
Cell a
7.0391
Å
Cell b
7.0391
Å
Cell c
7.0391
Å
α angle
143.08
°
β angle
143.08
°
γ angle
53.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Co3Rh
Sc
4.00 · 50.0%
Co
3.00 · 37.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-0.5143
eV/atom
Corrected total energy
-58.1637
eV
Raw total energy
-58.1637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
2.8815
Total magnetisation
0.4023
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Sc3Co2Rh Sc6Co5Rh

Computed at

2025-02-26 02:41:13

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: agm017757533).

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 agm017757533
data_agm017757533
_cell_length_a     7.03914
_cell_length_b     7.03914
_cell_length_c     7.03914
_cell_angle_alpha  143.08259
_cell_angle_beta   143.08259
_cell_angle_gamma  53.20137
_cell_volume       125.05729
_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 0.37256 0.87256 0.50000 1.00000
  Sc2 Sc 0.62744 0.12744 0.50000 1.00000
  Sc3 Sc 0.12744 0.62744 0.50000 1.00000
  Sc4 Sc 0.87256 0.37256 0.50000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.25086 0.25086 0.00000 1.00000
  Co3 Co 0.74914 0.74914 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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