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Y5Sb2

Alexandria ALEX

Alex-ID: agm003288271 · Space group: C2/c (#15)

Basic Information

Formula
Y5Sb2
Alex-ID
agm003288271
Elements
2
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
418.36
ų
Cell a
6.3453
Å
Cell b
8.2117
Å
Cell c
8.6817
Å
α angle
96.07
°
β angle
111.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5Sb2
Y
10.00 · 71.4%
Sb
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0810
eV/atom
Formation energy
-0.6530
eV/atom
Corrected total energy
-90.2623
eV
Raw total energy
-90.2623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.2171
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

A2B5_163_spg15

Decomposition

Y5Sb3 Y

Computed at

2022-01-15 22:02:32.929875

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: agm003288271).

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 agm003288271
data_agm003288271
_cell_length_a     6.34533
_cell_length_b     8.21174
_cell_length_c     8.68171
_cell_angle_alpha  96.06535
_cell_angle_beta   111.43482
_cell_angle_gamma  90.00000
_cell_volume       418.36102
_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 0.22227 0.42644 0.18419 1.00000
  Y2 Y 0.03808 0.07356 0.81581 1.00000
  Y3 Y 0.19184 0.67683 0.54120 1.00000
  Y4 Y 0.65063 0.82317 0.45880 1.00000
  Y5 Y 0.80816 0.32317 0.45880 1.00000
  Y6 Y 0.34937 0.17683 0.54120 1.00000
  Y7 Y 0.96192 0.92644 0.18419 1.00000
  Y8 Y 0.77773 0.57356 0.81581 1.00000
  Y9 Y 0.64976 0.25000 1.00000 1.00000
  Y10 Y 0.35024 0.75000 0.00000 1.00000
  Sb1 Sb 0.22527 0.41830 0.79338 1.00000
  Sb2 Sb 0.43189 0.08170 0.20662 1.00000
  Sb3 Sb 0.77473 0.58170 0.20662 1.00000
  Sb4 Sb 0.56811 0.91830 0.79338 1.00000
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