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FeGePd2

Alexandria ALEX

Alex-ID: agm002274271 · Space group: Fmmm (#69)

Basic Information

Formula
FeGePd2
Alex-ID
agm002274271
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
116.86
ų
Cell a
5.2703
Å
Cell b
5.2703
Å
Cell c
5.7190
Å
α angle
119.65
°
β angle
119.65
°
γ angle
85.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeGePd2
Ge
2.00 · 25.0%
Fe
2.00 · 25.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1679
eV/atom
Formation energy
-0.2300
eV/atom
Corrected total energy
-48.7713
eV
Raw total energy
-48.7713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
5.0990
Total magnetisation
5.5438
μB

Additional Information

Prototype ID

ABC2_369_spg69

Decomposition

GePd2 Fe

Computed at

2018-12-31 04:57:49

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: agm002274271).

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 agm002274271
data_agm002274271
_cell_length_a     5.27031
_cell_length_b     5.27031
_cell_length_c     5.71904
_cell_angle_alpha  119.64978
_cell_angle_beta   119.64978
_cell_angle_gamma  85.77491
_cell_volume       116.86040
_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 0.74443 0.74443 0.48880 1.00000
  Ge2 Ge 0.25557 0.25557 0.51120 1.00000
  Fe1 Fe 0.16980 0.83020 1.00000 1.00000
  Fe2 Fe 0.83020 0.16980 1.00000 1.00000
  Pd1 Pd 0.68729 0.68729 0.99998 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
  Pd3 Pd 0.31271 0.31271 0.00002 1.00000
  Pd4 Pd 0.25000 0.75000 0.50000 1.00000
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