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Pm6AlGe4

Alexandria ALEX

Alex-ID: agm003661300 · Space group: I-42m (#121)

Basic Information

Formula
Pm6AlGe4
Alex-ID
agm003661300
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
310.48
ų
Cell a
7.6215
Å
Cell b
7.6215
Å
Cell c
7.6215
Å
α angle
89.08
°
β angle
120.53
°
γ angle
120.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6AlGe4
Pm
6.00 · 54.5%
Al
1.00 · 9.1%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3481
eV/atom
Formation energy
-0.4281
eV/atom
Corrected total energy
-55.4278
eV
Raw total energy
-55.4278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

PmAl Pm4Ge3 PmAl2

Computed at

2022-04-08 10:25:53.731636

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: agm003661300).

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 agm003661300
data_agm003661300
_cell_length_a     7.62151
_cell_length_b     7.62151
_cell_length_c     7.62151
_cell_angle_alpha  89.07817
_cell_angle_beta   120.53364
_cell_angle_gamma  120.53364
_cell_volume       310.47754
_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 1.00000 0.90864 0.55180 1.00000
  Pm2 Pm 1.00000 0.55180 0.90864 1.00000
  Pm3 Pm 0.64316 0.09136 0.09136 1.00000
  Pm4 Pm 0.50000 0.00000 0.50000 1.00000
  Pm5 Pm 0.35684 0.44820 0.44820 1.00000
  Pm6 Pm 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 1.00000 0.28582 0.58117 1.00000
  Ge2 Ge 0.70465 0.41883 0.41883 1.00000
  Ge3 Ge 1.00000 0.58117 0.28582 1.00000
  Ge4 Ge 0.29535 0.71418 0.71418 1.00000
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