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Ge4PI12

Alexandria ALEX

Alex-ID: agm099640425 · Space group: P1 (#1)

Basic Information

Formula
Ge4PI12
Alex-ID
agm099640425
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
980.86
ų
Cell a
8.6415
Å
Cell b
11.1273
Å
Cell c
11.8412
Å
α angle
101.72
°
β angle
111.14
°
γ angle
67.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge4PI12
Ge
4.00 · 23.5%
P
1.00 · 5.9%
I
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0994
eV/atom
Formation energy
-0.1701
eV/atom
Corrected total energy
-45.3721
eV
Raw total energy
-45.3721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_1713_spg1

Decomposition

GeI4 P GeI2

Computed at

2025-04-22 14:50:56

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: agm099640425).

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 agm099640425
data_agm099640425
_cell_length_a     8.64149
_cell_length_b     11.12727
_cell_length_c     11.84124
_cell_angle_alpha  101.71886
_cell_angle_beta   111.13649
_cell_angle_gamma  67.88099
_cell_volume       980.85537
_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
  Ge1 Ge 0.88194 0.85270 0.18688 1.00000
  Ge2 Ge 0.75001 0.47610 0.14570 1.00000
  Ge3 Ge 0.83678 0.04338 0.53104 1.00000
  Ge4 Ge 0.74826 0.42290 0.52880 1.00000
  P1 P 0.44886 0.77202 0.68635 1.00000
  I1 I 0.60373 0.91727 0.99343 1.00000
  I2 I 0.77451 0.27914 0.98190 1.00000
  I3 I 0.37925 0.72229 0.46135 1.00000
  I4 I 0.54396 0.26573 0.41741 1.00000
  I5 I 0.69242 0.01681 0.68477 1.00000
  I6 I 0.59238 0.54904 0.76252 1.00000
  I7 I 0.71272 0.84592 0.34311 1.00000
  I8 I 0.41041 0.57410 0.14091 1.00000
  I9 I 0.15302 0.83475 0.71445 1.00000
  I10 I 0.01649 0.24954 0.68107 1.00000
  I11 I 0.00784 0.57821 0.13421 1.00000
  I12 I 0.94741 0.35006 0.35611 1.00000
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