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Y5Co2Sb

Alexandria ALEX

Alex-ID: agm005917153 · Space group: I4/mcm (#140)

Basic Information

Formula
Y5Co2Sb
Alex-ID
agm005917153
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
390.46
ų
Cell a
7.6467
Å
Cell b
7.6467
Å
Cell c
8.5922
Å
α angle
116.42
°
β angle
116.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Co2Sb
Y
10.00 · 62.5%
Co
4.00 · 25.0%
Sb
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-0.4174
eV/atom
Corrected total energy
-108.0490
eV
Raw total energy
-108.0490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0284
eV
DOS at Fermi level
17.1245
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Y12Co6Sb Y5CoSb2 YCo

Computed at

2023-08-24 05:09:56

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: agm005917153).

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 agm005917153
data_agm005917153
_cell_length_a     7.64674
_cell_length_b     7.64674
_cell_length_c     8.59223
_cell_angle_alpha  116.42207
_cell_angle_beta   116.42207
_cell_angle_gamma  90.00000
_cell_volume       390.45620
_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
  Y1 Y 0.52401 0.70770 0.73172 1.00000
  Y2 Y 0.79230 0.97599 0.26828 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Y4 Y 0.50000 0.50000 0.00000 1.00000
  Y5 Y 0.20770 0.02401 0.73172 1.00000
  Y6 Y 0.70770 0.20770 0.73172 1.00000
  Y7 Y 0.02401 0.52401 0.73172 1.00000
  Y8 Y 0.29230 0.79230 0.26828 1.00000
  Y9 Y 0.97599 0.47599 0.26828 1.00000
  Y10 Y 0.47599 0.29230 0.26828 1.00000
  Co1 Co 0.13424 0.36576 1.00000 1.00000
  Co2 Co 0.63424 0.13424 1.00000 1.00000
  Co3 Co 0.36576 0.86576 0.00000 1.00000
  Co4 Co 0.86576 0.63424 0.00000 1.00000
  Sb1 Sb 0.75000 0.75000 0.50000 1.00000
  Sb2 Sb 0.25000 0.25000 0.50000 1.00000
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