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Pr6AgS4

Alexandria ALEX

Alex-ID: agm030449918 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Pr6AgS4
Alex-ID
agm030449918
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
592.19
ų
Cell a
7.1199
Å
Cell b
7.1199
Å
Cell c
21.2248
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6AgS4
Pr
12.00 · 54.5%
Ag
2.00 · 9.1%
S
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-1.7436
eV/atom
Corrected total energy
-134.4882
eV
Raw total energy
-129.1805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
13.1237
Total magnetisation
1.0360
μB

Additional Information

Prototype ID

AB4C6_147_spg63

Decomposition

Pr8S7 PrAg Pr

Computed at

2025-02-13 09:42:55

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: agm030449918).

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 agm030449918
data_agm030449918
_cell_length_a     7.11987
_cell_length_b     7.11987
_cell_length_c     21.22476
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.60611
_cell_volume       592.18686
_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
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.45667 0.54333 0.84011 1.00000
  Pr4 Pr 0.54333 0.45667 0.15989 1.00000
  Pr5 Pr 0.54333 0.45667 0.34011 1.00000
  Pr6 Pr 0.45667 0.54333 0.65989 1.00000
  Pr7 Pr 0.72657 0.27343 0.91858 1.00000
  Pr8 Pr 0.27343 0.72657 0.08142 1.00000
  Pr9 Pr 0.27343 0.72657 0.41858 1.00000
  Pr10 Pr 0.72657 0.27343 0.58142 1.00000
  Pr11 Pr 0.16854 0.83146 0.75000 1.00000
  Pr12 Pr 0.83146 0.16854 0.25000 1.00000
  Ag1 Ag 0.84083 0.15917 0.75000 1.00000
  Ag2 Ag 0.15917 0.84083 0.25000 1.00000
  S1 S 0.63710 0.36290 0.04017 1.00000
  S2 S 0.09270 0.90730 0.62355 1.00000
  S3 S 0.36290 0.63710 0.95983 1.00000
  S4 S 0.90730 0.09270 0.37645 1.00000
  S5 S 0.63710 0.36290 0.45983 1.00000
  S6 S 0.36290 0.63710 0.54017 1.00000
  S7 S 0.90730 0.09270 0.12355 1.00000
  S8 S 0.09270 0.90730 0.87645 1.00000
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