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Pa2Fe3Ge

Alexandria ALEX

Alex-ID: agm002336244 · Space group: C2/m (#12)

Basic Information

Formula
Pa2Fe3Ge
Alex-ID
agm002336244
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
93.08
ų
Cell a
5.2016
Å
Cell b
4.7215
Å
Cell c
4.7215
Å
α angle
69.33
°
β angle
65.01
°
γ angle
65.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2Fe3Ge
Ge
1.00 · 16.7%
Pa
2.00 · 33.3%
Fe
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0612
eV/atom
Formation energy
-0.3179
eV/atom
Corrected total energy
-50.9104
eV
Raw total energy
-50.9104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
7.8057
Total magnetisation
0.0122
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

PaFe2 PaFeGe

Computed at

2019-02-04 03:05:40

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: agm002336244).

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 agm002336244
data_agm002336244
_cell_length_a     5.20162
_cell_length_b     4.72150
_cell_length_c     4.72150
_cell_angle_alpha  69.32567
_cell_angle_beta   65.00691
_cell_angle_gamma  65.00691
_cell_volume       93.08246
_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 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.63455 0.62421 0.62421 1.00000
  Pa2 Pa 0.36545 0.37579 0.37579 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
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