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Sc4CoPd2Rh

Alexandria ALEX

Alex-ID: agm034288585 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sc4CoPd2Rh
Alex-ID
agm034288585
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
136.79
ų
Cell a
4.5596
Å
Cell b
4.5596
Å
Cell c
6.5795
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4CoPd2Rh
Sc
4.00 · 50.0%
Co
1.00 · 12.5%
Pd
2.00 · 25.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-0.7946
eV/atom
Corrected total energy
-56.5435
eV
Raw total energy
-56.5435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
3.3848
Total magnetisation
0.2144
μB

Additional Information

Prototype ID

ABC2D4_467_spg10

Decomposition

Sc6CoPd3Rh2 Sc2CoPd

Computed at

2024-11-08 21:38:05.114386

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: agm034288585).

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 agm034288585
data_agm034288585
_cell_length_a     4.55964
_cell_length_b     4.55964
_cell_length_c     6.57950
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       136.78982
_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 0.50000 0.23798 1.00000
  Sc2 Sc 0.00000 0.50000 0.76202 1.00000
  Sc3 Sc 0.50000 0.00000 0.76202 1.00000
  Sc4 Sc 0.50000 0.00000 0.23798 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
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