Navigation

HEAS Data Platform · Materials Science Database

PaCr2(AgS3)2

Alexandria ALEX

Alex-ID: agm004585698 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
PaCr2(AgS3)2
Alex-ID
agm004585698
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.21
ų
Cell a
6.3263
Å
Cell b
6.3263
Å
Cell c
6.5827
Å
α angle
94.43
°
β angle
94.43
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaCr2(AgS3)2
Pa
1.00 · 9.1%
Cr
2.00 · 18.2%
Ag
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-1.1429
eV/atom
Corrected total energy
-71.7848
eV
Raw total energy
-67.8040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0525
eV
DOS at Fermi level
3.1981
Total magnetisation
6.9266
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Pa2CrS6 CrS2 Ag

Computed at

2022-06-24 23:40:55.245386

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: agm004585698).

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 agm004585698
data_agm004585698
_cell_length_a     6.32627
_cell_length_b     6.32627
_cell_length_c     6.58273
_cell_angle_alpha  94.43336
_cell_angle_beta   94.43336
_cell_angle_gamma  120.08686
_cell_volume       225.20830
_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
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.33582 0.66418 0.50000 1.00000
  Cr2 Cr 0.66418 0.33582 0.50000 1.00000
  Ag1 Ag 0.86830 0.13170 0.00000 1.00000
  Ag2 Ag 0.13170 0.86830 0.00000 1.00000
  S1 S 0.67312 0.67312 0.71420 1.00000
  S2 S 0.02775 0.39400 0.71269 1.00000
  S3 S 0.32688 0.32688 0.28580 1.00000
  S4 S 0.39400 0.02775 0.71269 1.00000
  S5 S 0.97225 0.60600 0.28731 1.00000
  S6 S 0.60600 0.97225 0.28731 1.00000
Get direct link