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Cs2Sb

Alexandria ALEX

Alex-ID: agm069738348 · Space group: R-3m (#166)

Basic Information

Formula
Cs2Sb
Alex-ID
agm069738348
Elements
2
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
315.44
ų
Cell a
6.5522
Å
Cell b
6.5522
Å
Cell c
9.2987
Å
α angle
69.33
°
β angle
110.67
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Sb
Cs
4.00 · 66.7%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4040
eV/atom
Corrected total energy
-14.0942
eV
Raw total energy
-14.0942
eV

Electronic Structure

Indirect band gap
0.2454
eV
Direct band gap
0.5700
eV
DOS at Fermi level
0.8515
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_6406_spg12

Decomposition

Cs2Sb

Computed at

2025-01-14 20:39:39

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: agm069738348).

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 agm069738348
data_agm069738348
_cell_length_a     6.55218
_cell_length_b     6.55218
_cell_length_c     9.29865
_cell_angle_alpha  69.32976
_cell_angle_beta   110.67024
_cell_angle_gamma  120.08934
_cell_volume       315.44032
_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 0.36071 0.63929 0.08088 1.00000
  Cs2 Cs 0.63929 0.36071 0.91912 1.00000
  Cs3 Cs 0.79642 0.20358 0.38702 1.00000
  Cs4 Cs 0.20358 0.79642 0.61298 1.00000
  Sb1 Sb 0.05881 0.94119 0.17444 1.00000
  Sb2 Sb 0.94119 0.05881 0.82556 1.00000
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