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PaIr2(AuS3)2

Alexandria ALEX

Alex-ID: agm033183948 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
PaIr2(AuS3)2
Alex-ID
agm033183948
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.30
ų
Cell a
6.1966
Å
Cell b
6.1966
Å
Cell c
7.8841
Å
α angle
80.36
°
β angle
99.64
°
γ angle
58.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaIr2(AuS3)2
Pa
1.00 · 9.1%
Ir
2.00 · 18.2%
Au
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-0.9934
eV/atom
Corrected total energy
-69.4679
eV
Raw total energy
-65.4872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
6.0671
Total magnetisation
0.5080
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

IrAuS2 Pa2IrS6 Au

Computed at

2024-12-20 15:59:06

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: agm033183948).

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 agm033183948
data_agm033183948
_cell_length_a     6.19658
_cell_length_b     6.19658
_cell_length_c     7.88410
_cell_angle_alpha  80.35811
_cell_angle_beta   99.64189
_cell_angle_gamma  58.76597
_cell_volume       243.30281
_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 0.00000 1.00000
  Ir1 Ir 0.66399 0.66399 0.00000 1.00000
  Ir2 Ir 0.33601 0.33601 0.00000 1.00000
  Au1 Au 0.21206 0.21206 0.50000 1.00000
  Au2 Au 0.78794 0.78794 0.50000 1.00000
  S1 S 0.45736 0.54264 0.19383 1.00000
  S2 S 0.08784 0.28511 0.18955 1.00000
  S3 S 0.54264 0.45736 0.80617 1.00000
  S4 S 0.71489 0.91216 0.18955 1.00000
  S5 S 0.91216 0.71489 0.81045 1.00000
  S6 S 0.28511 0.08784 0.81045 1.00000
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