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Cs19Sb

Alexandria ALEX

Alex-ID: agm067730554 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs19Sb
Alex-ID
agm067730554
Elements
2
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
2,160.58
ų
Cell a
16.7133
Å
Cell b
16.7133
Å
Cell c
9.2634
Å
α angle
79.29
°
β angle
100.71
°
γ angle
63.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs19Sb
Cs
19.00 · 95.0%
Sb
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
-0.0334
eV/atom
Corrected total energy
-21.0631
eV
Raw total energy
-21.0631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
18.7436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB19_4_spg166

Decomposition

Cs3Sb Cs

Computed at

2025-01-14 21:20:11

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: agm067730554).

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 agm067730554
data_agm067730554
_cell_length_a     16.71326
_cell_length_b     16.71326
_cell_length_c     9.26342
_cell_angle_alpha  79.29197
_cell_angle_beta   100.70803
_cell_angle_gamma  63.24364
_cell_volume       2160.57550
_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 0.99980 0.21139 0.59192 1.00000
  Cs2 Cs 0.78851 0.21149 0.19351 1.00000
  Cs3 Cs 0.21139 0.99980 0.40808 1.00000
  Cs4 Cs 0.00000 0.00000 0.00000 1.00000
  Cs5 Cs 0.78861 0.00020 0.59192 1.00000
  Cs6 Cs 0.21149 0.78851 0.80649 1.00000
  Cs7 Cs 0.00020 0.78861 0.40808 1.00000
  Cs8 Cs 0.82013 0.59125 0.40761 1.00000
  Cs9 Cs 0.41073 0.41073 0.00000 1.00000
  Cs10 Cs 0.99895 0.35283 0.03245 1.00000
  Cs11 Cs 0.64770 0.35230 0.61176 1.00000
  Cs12 Cs 0.40875 0.17987 0.40761 1.00000
  Cs13 Cs 0.35283 0.99895 0.96755 1.00000
  Cs14 Cs 0.64717 0.00105 0.03245 1.00000
  Cs15 Cs 0.59125 0.82013 0.59239 1.00000
  Cs16 Cs 0.35230 0.64770 0.38824 1.00000
  Cs17 Cs 0.00105 0.64717 0.96755 1.00000
  Cs18 Cs 0.58927 0.58927 0.00000 1.00000
  Cs19 Cs 0.17987 0.40875 0.59239 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
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