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Pr7AuI12

Alexandria ALEX

Alex-ID: agm005778007 · Space group: R-3 (#148)

Basic Information

Formula
Pr7AuI12
Alex-ID
agm005778007
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
834.53
ų
Cell a
10.1035
Å
Cell b
10.1035
Å
Cell c
10.1035
Å
α angle
107.99
°
β angle
107.99
°
γ angle
107.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7AuI12
Pr
7.00 · 35.0%
Au
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-1.2619
eV/atom
Corrected total energy
-80.6037
eV
Raw total energy
-80.6037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1124
eV
DOS at Fermi level
8.8512
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

PrAu PrI2

Computed at

2023-07-15 19:25:50.191955

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: agm005778007).

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 agm005778007
data_agm005778007
_cell_length_a     10.10346
_cell_length_b     10.10346
_cell_length_c     10.10346
_cell_angle_alpha  107.99455
_cell_angle_beta   107.99455
_cell_angle_gamma  107.99455
_cell_volume       834.52760
_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 0.95847 0.67700 0.88621 1.00000
  Pr2 Pr 0.32300 0.11379 0.04153 1.00000
  Pr3 Pr 0.11379 0.04153 0.32300 1.00000
  Pr4 Pr 0.50000 0.50000 0.50000 1.00000
  Pr5 Pr 0.88621 0.95847 0.67700 1.00000
  Pr6 Pr 0.67700 0.88621 0.95847 1.00000
  Pr7 Pr 0.04153 0.32300 0.11379 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92284 0.31173 0.77339 1.00000
  I2 I 0.68827 0.22661 0.07716 1.00000
  I3 I 0.47822 0.15609 0.39551 1.00000
  I4 I 0.84391 0.60449 0.52178 1.00000
  I5 I 0.22661 0.07716 0.68827 1.00000
  I6 I 0.60449 0.52178 0.84391 1.00000
  I7 I 0.39551 0.47822 0.15609 1.00000
  I8 I 0.77339 0.92284 0.31173 1.00000
  I9 I 0.15609 0.39551 0.47822 1.00000
  I10 I 0.52178 0.84391 0.60449 1.00000
  I11 I 0.31173 0.77339 0.92284 1.00000
  I12 I 0.07716 0.68827 0.22661 1.00000
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