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Pm2GeI3

Alexandria ALEX

Alex-ID: agm003428239 · Space group: C2/m (#12)

Basic Information

Formula
Pm2GeI3
Alex-ID
agm003428239
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
468.60
ų
Cell a
4.7262
Å
Cell b
9.9317
Å
Cell c
10.8351
Å
α angle
74.06
°
β angle
77.40
°
γ angle
76.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2GeI3
Pm
4.00 · 33.3%
Ge
2.00 · 16.7%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1622
eV/atom
Formation energy
-1.0920
eV/atom
Corrected total energy
-50.6418
eV
Raw total energy
-50.6418
eV

Electronic Structure

Indirect band gap
0.2320
eV
Direct band gap
0.3839
eV
DOS at Fermi level
1.1261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1067_spg12

Decomposition

Pm2GeI2 Pm3Ge5 PmI3

Computed at

2022-02-13 07:05:19.445556

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: agm003428239).

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 agm003428239
data_agm003428239
_cell_length_a     4.72621
_cell_length_b     9.93166
_cell_length_c     10.83505
_cell_angle_alpha  74.06354
_cell_angle_beta   77.40264
_cell_angle_gamma  76.23521
_cell_volume       468.59853
_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 0.86749 0.47947 0.78555 1.00000
  Pm2 Pm 0.13251 0.52053 0.21445 1.00000
  Pm3 Pm 0.60648 0.22002 0.56701 1.00000
  Pm4 Pm 0.39352 0.77998 0.43299 1.00000
  Ge1 Ge 0.44112 0.49771 0.62005 1.00000
  Ge2 Ge 0.55888 0.50229 0.37995 1.00000
  I1 I 0.04199 0.13930 0.77673 1.00000
  I2 I 0.95801 0.86070 0.22327 1.00000
  I3 I 0.66455 0.67176 0.99913 1.00000
  I4 I 0.33545 0.32824 0.00087 1.00000
  I5 I 0.76615 0.84613 0.62157 1.00000
  I6 I 0.23385 0.15387 0.37843 1.00000
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