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Y4CoSb

Alexandria ALEX

Alex-ID: agm005804123 · Space group: P2_1/m (#11)

Basic Information

Formula
Y4CoSb
Alex-ID
agm005804123
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
320.10
ų
Cell a
6.0736
Å
Cell b
6.5358
Å
Cell c
8.5666
Å
α angle
90.00
°
β angle
109.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4CoSb
Y
8.00 · 66.7%
Co
2.00 · 16.7%
Sb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
-0.4591
eV/atom
Corrected total energy
-79.7057
eV
Raw total energy
-79.7057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
12.3195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1210_spg11

Decomposition

Y3Co Y5CoSb2

Computed at

2023-07-28 03:09:41.084397

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: agm005804123).

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 agm005804123
data_agm005804123
_cell_length_a     6.07362
_cell_length_b     6.53581
_cell_length_c     8.56663
_cell_angle_alpha  90.00000
_cell_angle_beta   109.72823
_cell_angle_gamma  90.00000
_cell_volume       320.10088
_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 0.55687 0.25000 0.40900 1.00000
  Y2 Y 0.44313 0.75000 0.59100 1.00000
  Y3 Y 0.59634 0.25000 0.87697 1.00000
  Y4 Y 0.40366 0.75000 0.12303 1.00000
  Y5 Y 0.98695 0.99924 0.29521 1.00000
  Y6 Y 0.01305 0.49924 0.70479 1.00000
  Y7 Y 0.98695 0.50076 0.29521 1.00000
  Y8 Y 0.01305 0.00076 0.70479 1.00000
  Co1 Co 0.26146 0.25000 0.56930 1.00000
  Co2 Co 0.73854 0.75000 0.43070 1.00000
  Sb1 Sb 0.20393 0.25000 0.04712 1.00000
  Sb2 Sb 0.79607 0.75000 0.95288 1.00000
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