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Sc6Co2PdRh3

Alexandria ALEX

Alex-ID: agm045480170 · Space group: C2/m (#12)

Basic Information

Formula
Sc6Co2PdRh3
Alex-ID
agm045480170
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.10
ų
Cell a
7.1591
Å
Cell b
7.1591
Å
Cell c
7.8340
Å
α angle
57.02
°
β angle
122.98
°
γ angle
142.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Co2PdRh3
Sc
6.00 · 50.0%
Co
2.00 · 16.7%
Pd
1.00 · 8.3%
Rh
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-0.7681
eV/atom
Corrected total energy
-88.7012
eV
Raw total energy
-88.7012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.8535
Total magnetisation
0.0025
μB

Additional Information

Prototype ID

AB2C3D6_407_spg2

Decomposition

Sc4PdRh3 Sc3CoRh2 Sc2CoPd

Computed at

2025-01-19 05:49:30

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: agm045480170).

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 agm045480170
data_agm045480170
_cell_length_a     7.15913
_cell_length_b     7.15913
_cell_length_c     7.83397
_cell_angle_alpha  57.02180
_cell_angle_beta   122.97820
_cell_angle_gamma  142.94582
_cell_volume       198.10269
_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 0.08873 0.91127 0.42228 1.00000
  Sc2 Sc 0.25148 0.74852 0.26054 1.00000
  Sc3 Sc 0.91127 0.08873 0.57772 1.00000
  Sc4 Sc 0.41626 0.58374 0.08342 1.00000
  Sc5 Sc 0.74852 0.25148 0.73946 1.00000
  Sc6 Sc 0.58374 0.41626 0.91658 1.00000
  Co1 Co 0.66662 0.33338 0.33403 1.00000
  Co2 Co 0.33338 0.66662 0.66597 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.83257 0.16743 0.16595 1.00000
  Rh2 Rh 0.16743 0.83257 0.83405 1.00000
  Rh3 Rh 0.50000 0.50000 0.50000 1.00000
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