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Pa3Al3FeGe2

Alexandria ALEX

Alex-ID: agm002328331 · Space group: P-62m (#189)

Basic Information

Formula
Pa3Al3FeGe2
Alex-ID
agm002328331
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
172.81
ų
Cell a
4.3719
Å
Cell b
6.7560
Å
Cell c
6.7560
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa3Al3FeGe2
Ge
2.00 · 22.2%
Pa
3.00 · 33.3%
Fe
1.00 · 11.1%
Al
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-0.4253
eV/atom
Corrected total energy
-61.2578
eV
Raw total energy
-61.2578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
12.3316
Total magnetisation
0.0292
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

PaAl4Fe PaAl2Fe PaAlGe2 Pa5Ge4

Computed at

2019-02-07 21:25:37

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: agm002328331).

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 agm002328331
data_agm002328331
_cell_length_a     4.37192
_cell_length_b     6.75597
_cell_length_c     6.75597
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       172.81380
_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
  Ge1 Ge 0.50000 0.33333 0.66667 1.00000
  Ge2 Ge 0.50000 0.66667 0.33333 1.00000
  Pa1 Pa 0.00000 1.00000 0.60331 1.00000
  Pa2 Pa 0.00000 0.60331 0.00000 1.00000
  Pa3 Pa 0.00000 0.39669 0.39669 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.77058 0.77058 1.00000
  Al2 Al 0.50000 0.22942 1.00000 1.00000
  Al3 Al 0.50000 0.00000 0.22942 1.00000
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