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Pm12Ge6Te

Alexandria ALEX

Alex-ID: agm003683271 · Space group: R-3m (#166)

Basic Information

Formula
Pm12Ge6Te
Alex-ID
agm003683271
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
582.18
ų
Cell a
8.9605
Å
Cell b
8.9605
Å
Cell c
8.9605
Å
α angle
107.99
°
β angle
107.99
°
γ angle
107.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12Ge6Te
Pm
12.00 · 63.2%
Ge
6.00 · 31.6%
Te
1.00 · 5.3%

Energy & Stability

Energy above hull
0.3246
eV/atom
Formation energy
-0.4497
eV/atom
Corrected total energy
-96.3976
eV
Raw total energy
-96.3976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5873
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB6C12_10_spg166

Decomposition

Pm5Ge3 Pm3GeTe2 Pm

Computed at

2022-04-12 22:24:44.730035

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: agm003683271).

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 agm003683271
data_agm003683271
_cell_length_a     8.96053
_cell_length_b     8.96053
_cell_length_c     8.96053
_cell_angle_alpha  107.99275
_cell_angle_beta   107.99275
_cell_angle_gamma  107.99275
_cell_volume       582.17818
_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 0.86019 0.13981 0.50000 1.00000
  Pm2 Pm 0.84171 0.59330 0.59330 1.00000
  Pm3 Pm 0.59330 0.59330 0.84171 1.00000
  Pm4 Pm 0.40670 0.15829 0.40670 1.00000
  Pm5 Pm 0.40670 0.40670 0.15829 1.00000
  Pm6 Pm 0.15829 0.40670 0.40670 1.00000
  Pm7 Pm 0.13981 0.50000 0.86019 1.00000
  Pm8 Pm 0.50000 0.86019 0.13981 1.00000
  Pm9 Pm 0.13981 0.86019 0.50000 1.00000
  Pm10 Pm 0.86019 0.50000 0.13981 1.00000
  Pm11 Pm 0.50000 0.13981 0.86019 1.00000
  Pm12 Pm 0.59330 0.84171 0.59330 1.00000
  Ge1 Ge 0.66607 0.25428 0.25428 1.00000
  Ge2 Ge 0.25428 0.25428 0.66607 1.00000
  Ge3 Ge 0.25428 0.66607 0.25428 1.00000
  Ge4 Ge 0.74572 0.74572 0.33393 1.00000
  Ge5 Ge 0.33393 0.74572 0.74572 1.00000
  Ge6 Ge 0.74572 0.33393 0.74572 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
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