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Pm2AuI8

Alexandria ALEX

Alex-ID: agm003522271 · Space group: C2/m (#12)

Basic Information

Formula
Pm2AuI8
Alex-ID
agm003522271
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
638.99
ų
Cell a
11.0012
Å
Cell b
8.9654
Å
Cell c
8.9654
Å
α angle
48.98
°
β angle
74.82
°
γ angle
74.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2AuI8
Pm
2.00 · 18.2%
Au
1.00 · 9.1%
I
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1547
eV/atom
Formation energy
-0.8915
eV/atom
Corrected total energy
-34.9864
eV
Raw total energy
-34.9864
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_506_spg12

Decomposition

AuI3 AuI PmI3

Computed at

2022-03-15 09:39:26.995431

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: agm003522271).

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 agm003522271
data_agm003522271
_cell_length_a     11.00125
_cell_length_b     8.96542
_cell_length_c     8.96542
_cell_angle_alpha  48.98394
_cell_angle_beta   74.82203
_cell_angle_gamma  74.82203
_cell_volume       638.99200
_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
  Pm1 Pm 0.68123 0.23370 0.23370 1.00000
  Pm2 Pm 0.31877 0.76630 0.76630 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  I1 I 0.12483 0.14005 0.62604 1.00000
  I2 I 0.12483 0.62604 0.14005 1.00000
  I3 I 0.87517 0.85995 0.37396 1.00000
  I4 I 0.29344 0.59530 0.59530 1.00000
  I5 I 0.87517 0.37396 0.85995 1.00000
  I6 I 0.41818 0.21052 0.21052 1.00000
  I7 I 0.58182 0.78948 0.78948 1.00000
  I8 I 0.70656 0.40470 0.40470 1.00000
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