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Ca2Pa2S7

Alexandria ALEX

Alex-ID: agm005570026 · Space group: Cmmm (#65)

Basic Information

Formula
Ca2Pa2S7
Alex-ID
agm005570026
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
281.78
ų
Cell a
6.6803
Å
Cell b
6.5166
Å
Cell c
6.5166
Å
α angle
83.34
°
β angle
89.97
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pa2S7
Ca
2.00 · 18.2%
Pa
2.00 · 18.2%
S
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1013
eV/atom
Formation energy
-2.0779
eV/atom
Corrected total energy
-74.7507
eV
Raw total energy
-70.1064
eV

Electronic Structure

Indirect band gap
0.8005
eV
Direct band gap
0.9037
eV
DOS at Fermi level
-0.0408
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_126_spg65

Decomposition

Ca(PaS3)2 CaS

Computed at

2023-06-05 02:48:55.097742

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: agm005570026).

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 agm005570026
data_agm005570026
_cell_length_a     6.68033
_cell_length_b     6.51662
_cell_length_c     6.51662
_cell_angle_alpha  83.34462
_cell_angle_beta   89.97128
_cell_angle_gamma  89.97126
_cell_volume       281.77736
_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
  Ca1 Ca 0.50000 0.73653 0.26347 1.00000
  Ca2 Ca 0.50000 0.26347 0.73653 1.00000
  Pa1 Pa 0.00010 0.72600 0.72600 1.00000
  Pa2 Pa 0.99990 0.27400 0.27400 1.00000
  S1 S 0.24908 0.99997 0.50015 1.00000
  S2 S 0.75092 0.49985 0.00003 1.00000
  S3 S 0.75092 0.00003 0.49985 1.00000
  S4 S 0.24908 0.50015 0.99997 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
  S6 S 0.76607 0.50015 0.50015 1.00000
  S7 S 0.23393 0.49985 0.49985 1.00000
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