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Cs2PaFeS5

Alexandria ALEX

Alex-ID: agm005159834 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cs2PaFeS5
Alex-ID
agm005159834
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
606.06
ų
Cell a
4.1544
Å
Cell b
10.1576
Å
Cell c
14.6723
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PaFeS5
Cs
4.00 · 22.2%
Pa
2.00 · 11.1%
Fe
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0960
eV/atom
Formation energy
-1.5140
eV/atom
Corrected total energy
-107.8747
eV
Raw total energy
-101.2400
eV

Electronic Structure

Indirect band gap
0.2154
eV
Direct band gap
0.3028
eV
DOS at Fermi level
2.5730
Total magnetisation
10.0204
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

FeS2 CsPaS3 Cs(FeS)4 Cs3PaS4

Computed at

2023-01-19 13:52:57.103461

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: agm005159834).

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 agm005159834
data_agm005159834
_cell_length_a     4.15435
_cell_length_b     10.15756
_cell_length_c     14.67225
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.79997
_cell_volume       606.05707
_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 0.87365 0.74731 0.82766 1.00000
  Cs2 Cs 0.11997 0.23995 0.68235 1.00000
  Cs3 Cs 0.12635 0.25269 0.32766 1.00000
  Cs4 Cs 0.88003 0.76005 0.18235 1.00000
  Pa1 Pa 0.80223 0.60445 0.52321 1.00000
  Pa2 Pa 0.19777 0.39555 0.02321 1.00000
  Fe1 Fe 0.57030 0.14059 0.93003 1.00000
  Fe2 Fe 0.42970 0.85941 0.43003 1.00000
  S1 S 0.32150 0.64300 0.00630 1.00000
  S2 S 0.68542 0.37085 0.89856 1.00000
  S3 S 0.51272 0.02543 0.80819 1.00000
  S4 S 0.30457 0.60915 0.63760 1.00000
  S5 S 0.93829 0.87658 0.51006 1.00000
  S6 S 0.67850 0.35700 0.50630 1.00000
  S7 S 0.31458 0.62915 0.39856 1.00000
  S8 S 0.48728 0.97457 0.30819 1.00000
  S9 S 0.69543 0.39085 0.13760 1.00000
  S10 S 0.06171 0.12342 0.01006 1.00000
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