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Pm12FeGe6

Alexandria ALEX

Alex-ID: agm003687366 · Space group: R-3 (#148)

Basic Information

Formula
Pm12FeGe6
Alex-ID
agm003687366
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
580.39
ų
Cell a
8.4658
Å
Cell b
8.4658
Å
Cell c
8.4658
Å
α angle
99.21
°
β angle
99.21
°
γ angle
99.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12FeGe6
Pm
12.00 · 63.2%
Fe
1.00 · 5.3%
Ge
6.00 · 31.6%

Energy & Stability

Energy above hull
0.1760
eV/atom
Formation energy
-0.4387
eV/atom
Corrected total energy
-101.5089
eV
Raw total energy
-101.5089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.6781
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB6C12_37_spg148

Decomposition

Pm5Ge3 Pm Fe

Computed at

2022-04-12 20:58:51.912136

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: agm003687366).

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 agm003687366
data_agm003687366
_cell_length_a     8.46578
_cell_length_b     8.46578
_cell_length_c     8.46578
_cell_angle_alpha  99.20626
_cell_angle_beta   99.20626
_cell_angle_gamma  99.20626
_cell_volume       580.38566
_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 0.81260 0.57217 0.43112 1.00000
  Pm2 Pm 0.43112 0.81260 0.57217 1.00000
  Pm3 Pm 0.57217 0.43112 0.81260 1.00000
  Pm4 Pm 0.18740 0.42783 0.56888 1.00000
  Pm5 Pm 0.56888 0.18740 0.42783 1.00000
  Pm6 Pm 0.42783 0.56888 0.18740 1.00000
  Pm7 Pm 0.06233 0.96721 0.31401 1.00000
  Pm8 Pm 0.03279 0.68599 0.93767 1.00000
  Pm9 Pm 0.68599 0.93767 0.03279 1.00000
  Pm10 Pm 0.93767 0.03279 0.68599 1.00000
  Pm11 Pm 0.96721 0.31401 0.06233 1.00000
  Pm12 Pm 0.31401 0.06233 0.96721 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.69715 0.87383 0.37429 1.00000
  Ge2 Ge 0.62571 0.30285 0.12617 1.00000
  Ge3 Ge 0.12617 0.62571 0.30285 1.00000
  Ge4 Ge 0.30285 0.12617 0.62571 1.00000
  Ge5 Ge 0.37429 0.69715 0.87383 1.00000
  Ge6 Ge 0.87383 0.37429 0.69715 1.00000
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