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CsSbP

Alexandria ALEX

Alex-ID: agm002124369 · Space group: Cm (#8)

Basic Information

Formula
CsSbP
Alex-ID
agm002124369
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
296.86
ų
Cell a
6.3858
Å
Cell b
7.2085
Å
Cell c
7.5414
Å
α angle
107.95
°
β angle
114.62
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSbP
Cs
2.00 · 33.3%
Sb
2.00 · 33.3%
P
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1362
eV/atom
Formation energy
-0.2651
eV/atom
Corrected total energy
-22.3677
eV
Raw total energy
-22.3677
eV

Electronic Structure

Indirect band gap
0.5093
eV
Direct band gap
0.5790
eV
DOS at Fermi level
-0.0662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_467_spg2

Decomposition

CsSb2 Cs3P7 CsSb

Computed at

2021-11-12 23:43:06.474332

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: agm002124369).

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 agm002124369
data_agm002124369
_cell_length_a     6.38584
_cell_length_b     7.20851
_cell_length_c     7.54139
_cell_angle_alpha  107.95162
_cell_angle_beta   114.61959
_cell_angle_gamma  90.03824
_cell_volume       296.86426
_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 0.92162 0.02362 0.54012 1.00000
  Cs2 Cs 0.68976 0.40514 0.09199 1.00000
  Sb1 Sb 0.40206 0.85945 0.96751 1.00000
  Sb2 Sb 0.85547 0.85928 0.96561 1.00000
  P1 P 0.82008 0.55911 0.67710 1.00000
  P2 P 0.15329 0.55973 0.67753 1.00000
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