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Fe(GeAu2)4

Alexandria ALEX

Alex-ID: agm097968883 · Space group: P1 (#1)

Basic Information

Formula
Fe(GeAu2)4
Alex-ID
agm097968883
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
247.59
ų
Cell a
4.4642
Å
Cell b
8.4214
Å
Cell c
8.6179
Å
α angle
50.31
°
β angle
83.44
°
γ angle
84.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(GeAu2)4
Fe
1.00 · 7.7%
Ge
4.00 · 30.8%
Au
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
0.0813
eV/atom
Corrected total energy
-52.0942
eV
Raw total energy
-52.0942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
6.0705
Total magnetisation
2.0910
μB

Additional Information

Prototype ID

AB4C8_1282_spg1

Decomposition

FeGe Ge Au

Computed at

2025-06-15 08:40:40

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: agm097968883).

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 agm097968883
data_agm097968883
_cell_length_a     4.46420
_cell_length_b     8.42145
_cell_length_c     8.61789
_cell_angle_alpha  50.31444
_cell_angle_beta   83.43580
_cell_angle_gamma  84.51547
_cell_volume       247.58754
_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
  Fe1 Fe 0.47951 0.10658 0.92901 1.00000
  Ge1 Ge 0.99536 0.96876 0.98213 1.00000
  Ge2 Ge 0.99622 0.58978 0.99295 1.00000
  Ge3 Ge 0.70326 0.41006 0.59272 1.00000
  Ge4 Ge 0.99079 0.88911 0.48692 1.00000
  Au1 Au 0.35268 0.18915 0.19338 1.00000
  Au2 Au 0.36941 0.64564 0.16470 1.00000
  Au3 Au 0.39916 0.61473 0.73280 1.00000
  Au4 Au 0.23093 0.26369 0.56861 1.00000
  Au5 Au 0.63144 0.80406 0.32523 1.00000
  Au6 Au 0.78365 0.27739 0.34588 1.00000
  Au7 Au 0.89894 0.32468 0.93019 1.00000
  Au8 Au 0.66865 0.91639 0.75548 1.00000
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