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Pm4Ge2I3

Alexandria ALEX

Alex-ID: agm005692252 · Space group: P-3m1 (#164)

Basic Information

Formula
Pm4Ge2I3
Alex-ID
agm005692252
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
308.46
ų
Cell a
4.3384
Å
Cell b
4.3384
Å
Cell c
18.9235
Å
α angle
90.06
°
β angle
89.94
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Ge2I3
Pm
4.00 · 44.4%
Ge
2.00 · 22.2%
I
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-1.1444
eV/atom
Corrected total energy
-43.1868
eV
Raw total energy
-43.1868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0354
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Pm2GeI2 Pm4Ge3 Pm3GeI3

Computed at

2023-06-27 02:13:19.169797

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: agm005692252).

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 agm005692252
data_agm005692252
_cell_length_a     4.33841
_cell_length_b     4.33841
_cell_length_c     18.92349
_cell_angle_alpha  90.06031
_cell_angle_beta   89.93967
_cell_angle_gamma  119.99854
_cell_volume       308.45992
_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 0.33388 0.66612 0.87954 1.00000
  Pm2 Pm 0.99896 0.00104 0.28677 1.00000
  Pm3 Pm 0.00104 0.99896 0.71323 1.00000
  Pm4 Pm 0.66612 0.33388 0.12046 1.00000
  Ge1 Ge 0.66747 0.33253 0.80043 1.00000
  Ge2 Ge 0.33253 0.66747 0.19957 1.00000
  I1 I 0.66535 0.33465 0.39420 1.00000
  I2 I 0.00000 0.00000 0.00000 1.00000
  I3 I 0.33465 0.66535 0.60580 1.00000
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