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Pa(AuI3)2

Alexandria ALEX

Alex-ID: agm005759478 · Space group: P2_1/c (#14)

Basic Information

Formula
Pa(AuI3)2
Alex-ID
agm005759478
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
858.28
ų
Cell a
8.2503
Å
Cell b
10.3775
Å
Cell c
11.6210
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa(AuI3)2
Pa
2.00 · 11.1%
Au
4.00 · 22.2%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0601
eV/atom
Formation energy
-0.5638
eV/atom
Corrected total energy
-60.8559
eV
Raw total energy
-60.8559
eV

Electronic Structure

Indirect band gap
0.4146
eV
Direct band gap
0.4180
eV
DOS at Fermi level
1.7924
Total magnetisation
2.0078
μB

Additional Information

Prototype ID

AB2C6_2723_spg14

Decomposition

PaAuI6 Au

Computed at

2023-07-07 19:06:32.665481

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: agm005759478).

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 agm005759478
data_agm005759478
_cell_length_a     8.25030
_cell_length_b     10.37750
_cell_length_c     11.62096
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.38696
_cell_volume       858.27908
_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 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.00000 0.50000 0.00000 1.00000
  Au1 Au 0.58986 0.19928 0.25919 1.00000
  Au2 Au 0.91014 0.30072 0.75919 1.00000
  Au3 Au 0.08986 0.69928 0.24081 1.00000
  Au4 Au 0.41014 0.80072 0.74081 1.00000
  I1 I 0.02289 0.80182 0.04491 1.00000
  I2 I 0.88432 0.54784 0.75741 1.00000
  I3 I 0.92049 0.16193 0.56046 1.00000
  I4 I 0.57951 0.33807 0.06046 1.00000
  I5 I 0.61568 0.95216 0.25741 1.00000
  I6 I 0.47711 0.69818 0.54491 1.00000
  I7 I 0.97711 0.19818 0.95509 1.00000
  I8 I 0.11568 0.45216 0.24259 1.00000
  I9 I 0.07951 0.83807 0.43954 1.00000
  I10 I 0.42049 0.66193 0.93954 1.00000
  I11 I 0.38432 0.04784 0.74259 1.00000
  I12 I 0.52289 0.30182 0.45509 1.00000
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