Navigation

HEAS Data Platform · Materials Science Database

FeGeH12(OF)6

Alexandria ALEX

Alex-ID: agm006328043 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
FeGeH12(OF)6
Alex-ID
agm006328043
Elements
5
Sites
26
Space group
R-3 (#148)
Crystal system
trigonal
Volume
277.05
ų
Cell a
6.5657
Å
Cell b
6.5657
Å
Cell c
6.5657
Å
α angle
96.54
°
β angle
96.54
°
γ angle
96.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeGeH12(OF)6
Fe
1.00 · 3.8%
Ge
1.00 · 3.8%
H
12.00 · 46.2%
O
6.00 · 23.1%
F
6.00 · 23.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8286
eV/atom
Corrected total energy
-137.7725
eV
Raw total energy
-130.8257
eV

Electronic Structure

Indirect band gap
2.6847
eV
Direct band gap
2.6853
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC6D6E12_0_spg148

Decomposition

FeGeH12(OF)6

Computed at

2025-01-18 05:01:43

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: agm006328043).

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 agm006328043
data_agm006328043
_cell_length_a     6.56571
_cell_length_b     6.56571
_cell_length_c     6.56571
_cell_angle_alpha  96.54110
_cell_angle_beta   96.54110
_cell_angle_gamma  96.54110
_cell_volume       277.04728
_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 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  H1 H 0.31579 0.80547 0.19128 1.00000
  H2 H 0.60680 0.95347 0.78258 1.00000
  H3 H 0.95347 0.78258 0.60680 1.00000
  H4 H 0.19453 0.80872 0.68421 1.00000
  H5 H 0.80872 0.68421 0.19453 1.00000
  H6 H 0.21742 0.39320 0.04653 1.00000
  H7 H 0.78258 0.60680 0.95347 1.00000
  H8 H 0.19128 0.31579 0.80547 1.00000
  H9 H 0.80547 0.19128 0.31579 1.00000
  H10 H 0.04653 0.21742 0.39320 1.00000
  H11 H 0.39320 0.04653 0.21742 1.00000
  H12 H 0.68421 0.19453 0.80872 1.00000
  O1 O 0.29396 0.93547 0.13629 1.00000
  O2 O 0.06453 0.86371 0.70604 1.00000
  O3 O 0.86371 0.70604 0.06453 1.00000
  O4 O 0.13629 0.29396 0.93547 1.00000
  O5 O 0.93547 0.13629 0.29396 1.00000
  O6 O 0.70604 0.06453 0.86371 1.00000
  F1 F 0.73964 0.63949 0.43928 1.00000
  F2 F 0.43928 0.73964 0.63949 1.00000
  F3 F 0.36051 0.56072 0.26036 1.00000
  F4 F 0.63949 0.43928 0.73964 1.00000
  F5 F 0.56072 0.26036 0.36051 1.00000
  F6 F 0.26036 0.36051 0.56072 1.00000
Get direct link