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Sc4CoRh3

Alexandria ALEX

Alex-ID: agm005960299 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Sc4CoRh3
Alex-ID
agm005960299
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
131.58
ų
Cell a
3.1984
Å
Cell b
4.5388
Å
Cell c
9.0642
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4CoRh3
Sc
4.00 · 50.0%
Rh
3.00 · 37.5%
Co
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.8480
eV/atom
Corrected total energy
-61.2884
eV
Raw total energy
-61.2884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
3.6362
Total magnetisation
0.2393
μB

Additional Information

Prototype ID

AB3C4_1150_spg47

Decomposition

Sc6CoRh5 Sc3CoRh2

Computed at

2023-10-05 02:40:26.733754

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: agm005960299).

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 agm005960299
data_agm005960299
_cell_length_a     3.19841
_cell_length_b     4.53875
_cell_length_c     9.06423
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       131.58340
_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 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.75707 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
  Sc4 Sc 0.00000 0.50000 0.24293 1.00000
  Rh1 Rh 0.50000 0.00000 0.24867 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  Rh3 Rh 0.50000 0.00000 0.75133 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
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