Navigation

HEAS Data Platform · Materials Science Database

Y5(GaSb)2

Alexandria ALEX

Alex-ID: agm005567239 · Space group: Cmce (#64)

Basic Information

Formula
Y5(GaSb)2
Alex-ID
agm005567239
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
484.91
ų
Cell a
7.9365
Å
Cell b
7.9367
Å
Cell c
8.6609
Å
α angle
117.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5(GaSb)2
Y
10.00 · 55.6%
Ga
4.00 · 22.2%
Sb
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8704
eV/atom
Corrected total energy
-108.9139
eV
Raw total energy
-108.9139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.2148
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

Y5(GaSb)2

Computed at

2023-06-02 18:41:33.116422

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: agm005567239).

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 agm005567239
data_agm005567239
_cell_length_a     7.93645
_cell_length_b     7.93668
_cell_length_c     8.66092
_cell_angle_alpha  117.27034
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       484.90879
_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 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Y3 Y 0.83119 0.80135 0.26189 1.00000
  Y4 Y 0.16881 0.46053 0.26189 1.00000
  Y5 Y 0.33119 0.96053 0.26189 1.00000
  Y6 Y 0.66881 0.30135 0.26189 1.00000
  Y7 Y 0.16881 0.19865 0.73811 1.00000
  Y8 Y 0.83119 0.53947 0.73811 1.00000
  Y9 Y 0.66881 0.03947 0.73811 1.00000
  Y10 Y 0.33119 0.69865 0.73811 1.00000
  Ga1 Ga 0.62333 0.87568 0.00000 1.00000
  Ga2 Ga 0.37667 0.12432 1.00000 1.00000
  Ga3 Ga 0.12333 0.62432 1.00000 1.00000
  Ga4 Ga 0.87667 0.37568 0.00000 1.00000
  Sb1 Sb 0.00000 0.20559 0.41117 1.00000
  Sb2 Sb 0.50000 0.70559 0.41117 1.00000
  Sb3 Sb 0.00000 0.79441 0.58883 1.00000
  Sb4 Sb 0.50000 0.29441 0.58883 1.00000
Get direct link