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Pa7GeI12

Alexandria ALEX

Alex-ID: agm005802673 · Space group: R-3 (#148)

Basic Information

Formula
Pa7GeI12
Alex-ID
agm005802673
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
726.95
ų
Cell a
9.7746
Å
Cell b
9.7747
Å
Cell c
9.7747
Å
α angle
109.17
°
β angle
109.17
°
γ angle
109.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa7GeI12
Pa
7.00 · 35.0%
Ge
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1858
eV/atom
Formation energy
-0.5905
eV/atom
Corrected total energy
-101.5203
eV
Raw total energy
-101.5203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
38.4726
Total magnetisation
-6.7400
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Pa7Ge Pa5Ge4 PaI3

Computed at

2023-07-15 22:52:42.553726

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: agm005802673).

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 agm005802673
data_agm005802673
_cell_length_a     9.77465
_cell_length_b     9.77465
_cell_length_c     9.77465
_cell_angle_alpha  109.16539
_cell_angle_beta   109.16539
_cell_angle_gamma  109.16539
_cell_volume       726.94839
_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 0.93285 0.67206 0.86568 1.00000
  Pa2 Pa 0.32794 0.13432 0.06715 1.00000
  Pa3 Pa 0.13432 0.06715 0.32794 1.00000
  Pa4 Pa 0.50000 0.50000 0.50000 1.00000
  Pa5 Pa 0.86568 0.93285 0.67206 1.00000
  Pa6 Pa 0.67206 0.86568 0.93285 1.00000
  Pa7 Pa 0.06715 0.32794 0.13432 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92715 0.30481 0.77958 1.00000
  I2 I 0.69519 0.22042 0.07285 1.00000
  I3 I 0.49627 0.15568 0.40770 1.00000
  I4 I 0.84432 0.59230 0.50373 1.00000
  I5 I 0.22042 0.07285 0.69519 1.00000
  I6 I 0.59230 0.50373 0.84432 1.00000
  I7 I 0.40770 0.49627 0.15568 1.00000
  I8 I 0.77958 0.92715 0.30481 1.00000
  I9 I 0.15568 0.40770 0.49627 1.00000
  I10 I 0.50373 0.84432 0.59230 1.00000
  I11 I 0.30481 0.77958 0.92715 1.00000
  I12 I 0.07285 0.69519 0.22042 1.00000
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