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Pa2AuI8

Alexandria ALEX

Alex-ID: agm005923716 · Space group: Immm (#71)

Basic Information

Formula
Pa2AuI8
Alex-ID
agm005923716
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
692.02
ų
Cell a
6.0816
Å
Cell b
11.4408
Å
Cell c
11.4408
Å
α angle
66.61
°
β angle
74.45
°
γ angle
74.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2AuI8
I
8.00 · 72.7%
Pa
2.00 · 18.2%
Au
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1416
eV/atom
Formation energy
-0.6946
eV/atom
Corrected total energy
-42.3159
eV
Raw total energy
-42.3159
eV

Electronic Structure

Indirect band gap
0.1507
eV
Direct band gap
0.1553
eV
DOS at Fermi level
8.7522
Total magnetisation
1.0543
μB

Additional Information

Prototype ID

AB2C8_1523_spg71

Decomposition

PaI4 Au

Computed at

2023-10-20 03:25:40.788360

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: agm005923716).

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 agm005923716
data_agm005923716
_cell_length_a     6.08162
_cell_length_b     11.44077
_cell_length_c     11.44077
_cell_angle_alpha  66.61163
_cell_angle_beta   74.45099
_cell_angle_gamma  74.45099
_cell_volume       692.02338
_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
  I1 I 0.85519 0.91359 0.37297 1.00000
  I2 I 0.14481 0.62703 0.08641 1.00000
  I3 I 0.63630 0.86525 0.86525 1.00000
  I4 I 0.36370 0.13475 0.13475 1.00000
  I5 I 0.85519 0.37297 0.91359 1.00000
  I6 I 0.14481 0.08641 0.62703 1.00000
  I7 I 0.32208 0.68064 0.68064 1.00000
  I8 I 0.67792 0.31936 0.31936 1.00000
  Pa1 Pa 0.16215 0.83967 0.83967 1.00000
  Pa2 Pa 0.83785 0.16033 0.16033 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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