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Pm5GeSe5

Alexandria ALEX

Alex-ID: agm003672474 · Space group: C2/m (#12)

Basic Information

Formula
Pm5GeSe5
Alex-ID
agm003672474
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.66
ų
Cell a
5.9368
Å
Cell b
7.3087
Å
Cell c
8.4129
Å
α angle
106.70
°
β angle
90.00
°
γ angle
113.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5GeSe5
Pm
5.00 · 45.5%
Ge
1.00 · 9.1%
Se
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-1.7362
eV/atom
Corrected total energy
-64.9218
eV
Raw total energy
-64.9218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4458
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_17_spg5

Decomposition

Pm3GeSe2 Pm2Se3

Computed at

2022-04-09 12:36:47.155772

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: agm003672474).

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 agm003672474
data_agm003672474
_cell_length_a     5.93676
_cell_length_b     7.30866
_cell_length_c     8.41286
_cell_angle_alpha  106.69517
_cell_angle_beta   90.00000
_cell_angle_gamma  113.96292
_cell_volume       316.65663
_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 0.84035 0.68071 0.17201 1.00000
  Pm2 Pm 0.83692 0.67385 0.66820 1.00000
  Pm3 Pm 0.50000 0.00000 0.00000 1.00000
  Pm4 Pm 0.16308 0.32615 0.33180 1.00000
  Pm5 Pm 0.15965 0.31929 0.82799 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.66917 0.33834 0.33365 1.00000
  Se2 Se 0.67013 0.34025 0.83748 1.00000
  Se3 Se 0.00000 0.00000 0.50000 1.00000
  Se4 Se 0.32987 0.65975 0.16252 1.00000
  Se5 Se 0.33083 0.66166 0.66635 1.00000
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