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PaFe3Ge4H

Alexandria ALEX

Alex-ID: agm085772038 · Space group: P31m (#157)

Basic Information

Formula
PaFe3Ge4H
Alex-ID
agm085772038
Elements
4
Sites
9
Space group
P31m (#157)
Crystal system
trigonal
Volume
127.47
ų
Cell a
5.1035
Å
Cell b
5.1035
Å
Cell c
5.6518
Å
α angle
90.00
°
β angle
90.00
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaFe3Ge4H
Pa
1.00 · 11.1%
Fe
3.00 · 33.3%
Ge
4.00 · 44.4%
H
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2847
eV/atom
Formation energy
-0.0582
eV/atom
Corrected total energy
-57.1197
eV
Raw total energy
-57.1197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
6.8353
Total magnetisation
1.2790
μB

Additional Information

Prototype ID

ABC3D4_252_spg191

Decomposition

Fe3Ge PaFeGeH PaFeH6 Pa(Fe2Ge3)2

Computed at

2025-02-24 09:53:39

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: agm085772038).

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 agm085772038
data_agm085772038
_cell_length_a     5.10354
_cell_length_b     5.10354
_cell_length_c     5.65178
_cell_angle_alpha  89.99861
_cell_angle_beta   90.00139
_cell_angle_gamma  59.98894
_cell_volume       127.47064
_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
  Pa1 Pa 0.99994 0.00006 0.99075 1.00000
  Fe1 Fe 0.30676 0.69324 0.51659 1.00000
  Fe2 Fe 0.99996 0.30658 0.51656 1.00000
  Fe3 Fe 0.69342 0.00004 0.51656 1.00000
  Ge1 Ge 0.66667 0.66679 0.79429 1.00000
  Ge2 Ge 0.33322 0.33340 0.23340 1.00000
  Ge3 Ge 0.33321 0.33333 0.79429 1.00000
  Ge4 Ge 0.66660 0.66678 0.23340 1.00000
  H1 H 0.00006 0.99994 0.40365 1.00000
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