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Pr6Si2AuS14

Alexandria ALEX

Alex-ID: agm020273403 · Space group: P3 (#143)

Alexandria Database API

Basic Information

Formula
Pr6Si2AuS14
Alex-ID
agm020273403
Elements
4
Sites
23
Space group
P3 (#143)
Crystal system
trigonal
Volume
529.15
ų
Cell a
10.2951
Å
Cell b
10.2951
Å
Cell c
5.7648
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Si2AuS14
Pr
6.00 · 26.1%
Si
2.00 · 8.7%
Au
1.00 · 4.3%
S
14.00 · 60.9%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-1.9248
eV/atom
Corrected total energy
-144.8824
eV
Raw total energy
-135.5940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9676
Total magnetisation
0.6435
μB

Additional Information

Prototype ID

AB2C6D14_0_spg143

Decomposition

Pr10S19 Pr3SiAuS7 Pr4(SiS4)3 Pr2S3

Computed at

2025-02-03 04:31:41

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: agm020273403).

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 agm020273403
data_agm020273403
_cell_length_a     10.29509
_cell_length_b     10.29509
_cell_length_c     5.76481
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       529.14645
_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 0.54396 0.97740 0.73705 1.00000
  Pr2 Pr 0.43344 0.45604 0.73705 1.00000
  Pr3 Pr 0.02260 0.56656 0.73705 1.00000
  Pr4 Pr 0.78842 0.68883 0.23712 1.00000
  Pr5 Pr 0.90041 0.21158 0.23712 1.00000
  Pr6 Pr 0.31117 0.09959 0.23712 1.00000
  Si1 Si 0.00000 0.00000 0.81996 1.00000
  Si2 Si 0.33333 0.66667 0.32514 1.00000
  Au1 Au 0.66667 0.33333 0.48390 1.00000
  S1 S 0.58113 0.07798 0.23238 1.00000
  S2 S 0.49685 0.41887 0.23238 1.00000
  S3 S 0.92202 0.50315 0.23238 1.00000
  S4 S 0.75512 0.58991 0.71953 1.00000
  S5 S 0.83479 0.24488 0.71953 1.00000
  S6 S 0.41009 0.16521 0.71953 1.00000
  S7 S 0.00000 0.00000 0.45411 1.00000
  S8 S 0.33333 0.66667 0.95899 1.00000
  S9 S 0.25679 0.80906 0.46888 1.00000
  S10 S 0.55227 0.74321 0.46888 1.00000
  S11 S 0.19094 0.44773 0.46888 1.00000
  S12 S 0.07569 0.85688 0.96488 1.00000
  S13 S 0.78119 0.92431 0.96488 1.00000
  S14 S 0.14312 0.21881 0.96488 1.00000
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