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FeNi(GeO3)2

Alexandria ALEX

Alex-ID: agm015213428 · Space group: C2/c (#15)

Basic Information

Formula
FeNi(GeO3)2
Alex-ID
agm015213428
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
229.97
ų
Cell a
6.7067
Å
Cell b
6.7067
Å
Cell c
5.2526
Å
α angle
80.83
°
β angle
99.17
°
γ angle
94.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeNi(GeO3)2
Fe
2.00 · 10.0%
Ni
2.00 · 10.0%
Ge
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8331
eV/atom
Corrected total energy
-143.1230
eV
Raw total energy
-124.9015
eV

Electronic Structure

Indirect band gap
1.5713
eV
Direct band gap
1.6576
eV
DOS at Fermi level
-0.0001
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABC2D6_307_spg15

Decomposition

FeNi(GeO3)2

Computed at

2024-12-05 23:52:51

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: agm015213428).

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 agm015213428
data_agm015213428
_cell_length_a     6.70672
_cell_length_b     6.70672
_cell_length_c     5.25261
_cell_angle_alpha  80.82758
_cell_angle_beta   99.17242
_cell_angle_gamma  94.27441
_cell_volume       229.96687
_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 0.73048 0.73048 0.75000 1.00000
  Fe2 Fe 0.26952 0.26952 0.25000 1.00000
  Ni1 Ni 0.90846 0.90846 0.25000 1.00000
  Ni2 Ni 0.09154 0.09154 0.75000 1.00000
  Ge1 Ge 0.39238 0.79457 0.21041 1.00000
  Ge2 Ge 0.79457 0.39238 0.28959 1.00000
  Ge3 Ge 0.20543 0.60762 0.71041 1.00000
  Ge4 Ge 0.60762 0.20543 0.78959 1.00000
  O1 O 0.42579 0.70624 0.91133 1.00000
  O2 O 0.70624 0.42579 0.58867 1.00000
  O3 O 0.57421 0.29376 0.08867 1.00000
  O4 O 0.29376 0.57421 0.41133 1.00000
  O5 O 0.62613 0.86350 0.37649 1.00000
  O6 O 0.86350 0.62613 0.12351 1.00000
  O7 O 0.37387 0.13650 0.62351 1.00000
  O8 O 0.13650 0.37387 0.87649 1.00000
  O9 O 0.02828 0.79828 0.63086 1.00000
  O10 O 0.79828 0.02828 0.86914 1.00000
  O11 O 0.20172 0.97172 0.13086 1.00000
  O12 O 0.97172 0.20172 0.36914 1.00000
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