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PmGa2I5

Alexandria ALEX

Alex-ID: agm005897067 · Space group: C2/c (#15)

Basic Information

Formula
PmGa2I5
Alex-ID
agm005897067
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
705.00
ų
Cell a
8.2365
Å
Cell b
11.9965
Å
Cell c
8.9713
Å
α angle
65.79
°
β angle
62.67
°
γ angle
69.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmGa2I5
Pm
2.00 · 12.5%
Ga
4.00 · 25.0%
I
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
-0.8621
eV/atom
Corrected total energy
-50.9132
eV
Raw total energy
-50.9132
eV

Electronic Structure

Indirect band gap
1.9723
eV
Direct band gap
2.0829
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1039_spg15

Decomposition

Ga2I3 PmI3 Ga

Computed at

2023-08-25 05:23:45

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: agm005897067).

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 agm005897067
data_agm005897067
_cell_length_a     8.23650
_cell_length_b     11.99650
_cell_length_c     8.97128
_cell_angle_alpha  65.79257
_cell_angle_beta   62.67429
_cell_angle_gamma  69.92270
_cell_volume       705.00359
_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 0.95117 0.78362 0.31428 1.00000
  Pm2 Pm 0.95093 0.28362 0.81428 1.00000
  Ga1 Ga 0.58582 0.57832 0.29876 1.00000
  Ga2 Ga 0.31593 0.98875 0.33106 1.00000
  Ga3 Ga 0.53709 0.07832 0.79876 1.00000
  Ga4 Ga 0.36426 0.48875 0.83106 1.00000
  I1 I 0.72492 0.32413 0.59320 1.00000
  I2 I 0.97887 0.64074 0.08269 1.00000
  I3 I 0.17693 0.24293 0.03560 1.00000
  I4 I 0.35775 0.82413 0.09320 1.00000
  I5 I 0.29770 0.14074 0.58269 1.00000
  I6 I 0.54455 0.74293 0.53560 1.00000
  I7 I 0.60446 0.42638 0.04618 1.00000
  I8 I 0.92299 0.92638 0.54618 1.00000
  I9 I 0.79518 0.03355 0.06429 1.00000
  I10 I 0.10698 0.53355 0.56429 1.00000
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