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Pa2GaFe5Si2

Alexandria ALEX

Alex-ID: agm005133280 · Space group: P4/mbm (#127)

Basic Information

Formula
Pa2GaFe5Si2
Alex-ID
agm005133280
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
291.19
ų
Cell a
3.2704
Å
Cell b
9.4359
Å
Cell c
9.4359
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2GaFe5Si2
Pa
4.00 · 20.0%
Ga
2.00 · 10.0%
Fe
10.00 · 50.0%
Si
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1926
eV/atom
Formation energy
-0.2980
eV/atom
Corrected total energy
-156.3333
eV
Raw total energy
-156.3333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1515
Total magnetisation
0.8010
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Pa2Fe14Si3 Fe3Si Pa(FeSi)2 PaGaFe

Computed at

2022-07-15 04:49:32.655843

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: agm005133280).

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 agm005133280
data_agm005133280
_cell_length_a     3.27045
_cell_length_b     9.43588
_cell_length_c     9.43588
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.18685
_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 0.00000 0.67914 0.17914 1.00000
  Pa2 Pa 0.00000 0.32086 0.82086 1.00000
  Pa3 Pa 0.00000 0.17914 0.32086 1.00000
  Pa4 Pa 0.00000 0.82086 0.67914 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.21549 0.07116 1.00000
  Fe2 Fe 0.50000 0.78451 0.92884 1.00000
  Fe3 Fe 0.50000 0.07116 0.78451 1.00000
  Fe4 Fe 0.50000 0.71549 0.42884 1.00000
  Fe5 Fe 0.50000 0.92884 0.21549 1.00000
  Fe6 Fe 0.50000 0.28451 0.57116 1.00000
  Fe7 Fe 0.50000 0.57116 0.71549 1.00000
  Fe8 Fe 0.50000 0.42884 0.28451 1.00000
  Fe9 Fe 0.50000 0.50000 0.00000 1.00000
  Fe10 Fe 0.50000 0.00000 0.50000 1.00000
  Si1 Si 0.00000 0.11800 0.61800 1.00000
  Si2 Si 0.00000 0.88200 0.38200 1.00000
  Si3 Si 0.00000 0.61800 0.88200 1.00000
  Si4 Si 0.00000 0.38200 0.11800 1.00000
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