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Cs2YSb

Alexandria ALEX

Alex-ID: agm002903643 · Space group: I-42d (#122)

Basic Information

Formula
Cs2YSb
Alex-ID
agm002903643
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
609.09
ų
Cell a
14.3904
Å
Cell b
14.3904
Å
Cell c
10.5921
Å
α angle
47.21
°
β angle
47.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2YSb
Cs
4.00 · 50.0%
Sb
2.00 · 25.0%
Y
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5296
eV/atom
Formation energy
-0.0535
eV/atom
Corrected total energy
-25.0250
eV
Raw total energy
-25.0250
eV

Electronic Structure

Indirect band gap
0.0150
eV
Direct band gap
0.1002
eV
DOS at Fermi level
0.0442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

YSb Cs

Computed at

2017-02-26 05:07:07

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: agm002903643).

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 agm002903643
data_agm002903643
_cell_length_a     14.39040
_cell_length_b     14.39040
_cell_length_c     10.59212
_cell_angle_alpha  47.21124
_cell_angle_beta   47.21124
_cell_angle_gamma  90.00000
_cell_volume       609.09492
_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
  Cs1 Cs 0.78375 0.12500 0.25000 1.00000
  Cs2 Cs 0.96625 0.62500 0.25000 1.00000
  Cs3 Cs 0.37500 0.21625 0.75000 1.00000
  Cs4 Cs 0.87500 0.03375 0.75000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.75000 0.25000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.25000 0.75000 0.50000 1.00000
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