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CoSbPd2

Alexandria ALEX

Alex-ID: agm002818664 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
CoSbPd2
Alex-ID
agm002818664
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
135.65
ų
Cell a
3.8346
Å
Cell b
3.8346
Å
Cell c
9.6157
Å
α angle
78.50
°
β angle
78.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoSbPd2
Sb
2.00 · 25.0%
Co
2.00 · 25.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4260
eV/atom
Formation energy
0.0878
eV/atom
Corrected total energy
-42.5610
eV
Raw total energy
-42.5610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
7.1871
Total magnetisation
2.4817
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Sb3Pd8 Sb8Pd11 Co

Computed at

2016-12-27 16:01:02

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: agm002818664).

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 agm002818664
data_agm002818664
_cell_length_a     3.83456
_cell_length_b     3.83456
_cell_length_c     9.61570
_cell_angle_alpha  78.49867
_cell_angle_beta   78.49867
_cell_angle_gamma  90.00000
_cell_volume       135.65031
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.75000 0.25000 0.50000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.25000 0.75000 0.50000 1.00000
  Pd1 Pd 0.61639 0.12500 0.25000 1.00000
  Pd2 Pd 0.13361 0.62500 0.25000 1.00000
  Pd3 Pd 0.37500 0.38361 0.75000 1.00000
  Pd4 Pd 0.87500 0.86639 0.75000 1.00000
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