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Cs2PaSbS5

Alexandria ALEX

Alex-ID: agm005159536 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cs2PaSbS5
Alex-ID
agm005159536
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
646.00
ų
Cell a
4.3240
Å
Cell b
9.7981
Å
Cell c
15.6330
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PaSbS5
Cs
4.00 · 22.2%
Pa
2.00 · 11.1%
Sb
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0875
eV/atom
Formation energy
-1.4976
eV/atom
Corrected total energy
-98.8985
eV
Raw total energy
-92.2639
eV

Electronic Structure

Indirect band gap
1.2816
eV
Direct band gap
1.2827
eV
DOS at Fermi level
-0.0032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_224_spg36

Decomposition

CsPaS3 CsSbS2

Computed at

2023-01-19 13:53:28.206961

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: agm005159536).

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 agm005159536
data_agm005159536
_cell_length_a     4.32405
_cell_length_b     9.79806
_cell_length_c     15.63295
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.74770
_cell_volume       645.99963
_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 0.85955 0.71911 0.80854 1.00000
  Cs2 Cs 0.09709 0.19419 0.65470 1.00000
  Cs3 Cs 0.14045 0.28089 0.30854 1.00000
  Cs4 Cs 0.90291 0.80581 0.15470 1.00000
  Pa1 Pa 0.79179 0.58357 0.53139 1.00000
  Pa2 Pa 0.20821 0.41643 0.03139 1.00000
  Sb1 Sb 0.54660 0.09320 0.93966 1.00000
  Sb2 Sb 0.45340 0.90680 0.43966 1.00000
  S1 S 0.33338 0.66676 0.98910 1.00000
  S2 S 0.67913 0.35826 0.91938 1.00000
  S3 S 0.50931 0.01862 0.79484 1.00000
  S4 S 0.28039 0.56078 0.63466 1.00000
  S5 S 0.92749 0.85497 0.55169 1.00000
  S6 S 0.66662 0.33324 0.48910 1.00000
  S7 S 0.32087 0.64174 0.41938 1.00000
  S8 S 0.49069 0.98138 0.29484 1.00000
  S9 S 0.71961 0.43922 0.13466 1.00000
  S10 S 0.07251 0.14503 0.05169 1.00000
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