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Cs2AcPa2S7

Alexandria ALEX

Alex-ID: agm004592965 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2AcPa2S7
Alex-ID
agm004592965
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
384.88
ų
Cell a
5.2455
Å
Cell b
5.2455
Å
Cell c
14.4727
Å
α angle
79.54
°
β angle
79.54
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2AcPa2S7
Cs
2.00 · 16.7%
Ac
1.00 · 8.3%
Pa
2.00 · 16.7%
S
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0757
eV/atom
Formation energy
-2.0239
eV/atom
Corrected total energy
-77.9975
eV
Raw total energy
-73.3532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
6.2981
Total magnetisation
0.9225
μB

Additional Information

Prototype ID

AB2C2D7_13_spg12

Decomposition

CsAcS2 CsPa2S5

Computed at

2022-06-26 13:38:38.309233

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: agm004592965).

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 agm004592965
data_agm004592965
_cell_length_a     5.24554
_cell_length_b     5.24554
_cell_length_c     14.47268
_cell_angle_alpha  79.54327
_cell_angle_beta   79.54327
_cell_angle_gamma  90.01066
_cell_volume       384.88215
_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 0.81177 0.81177 0.37627 1.00000
  Cs2 Cs 0.18823 0.18823 0.62373 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.59294 0.59294 0.81455 1.00000
  Pa2 Pa 0.40706 0.40706 0.18545 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.31644 0.31644 0.36646 1.00000
  S3 S 0.68356 0.68356 0.63354 1.00000
  S4 S 0.92629 0.42624 0.14706 1.00000
  S5 S 0.42624 0.92629 0.14706 1.00000
  S6 S 0.57376 0.07371 0.85294 1.00000
  S7 S 0.07371 0.57376 0.85294 1.00000
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