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Pm6Ga2Ge

Alexandria ALEX

Alex-ID: agm003486983 · Space group: P-62m (#189)

Basic Information

Formula
Pm6Ga2Ge
Alex-ID
agm003486983
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
250.88
ų
Cell a
4.3622
Å
Cell b
8.1490
Å
Cell c
8.1492
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Ga2Ge
Pm
6.00 · 66.7%
Ga
2.00 · 22.2%
Ge
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-0.4627
eV/atom
Corrected total energy
-43.3436
eV
Raw total energy
-43.3436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
12.2064
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

Pm5Ge3 Pm5Ga3 Pm

Computed at

2022-02-24 14:55:06.969748

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: agm003486983).

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 agm003486983
data_agm003486983
_cell_length_a     4.36224
_cell_length_b     8.14899
_cell_length_c     8.14923
_cell_angle_alpha  119.99905
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       250.87935
_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 0.50000 0.59886 1.00000 1.00000
  Pm2 Pm 0.50000 0.40118 0.40125 1.00000
  Pm3 Pm 0.50000 0.99993 0.59875 1.00000
  Pm4 Pm 0.00000 0.26877 0.00000 1.00000
  Pm5 Pm 0.00000 0.73128 0.73131 1.00000
  Pm6 Pm 0.00000 0.99997 0.26869 1.00000
  Ga1 Ga 0.00000 0.33327 0.66660 1.00000
  Ga2 Ga 0.00000 0.66667 0.33340 1.00000
  Ge1 Ge 0.50000 0.00009 0.00000 1.00000
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