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FeGeH6

Alexandria ALEX

Alex-ID: agm092689779 · Space group: Imm2 (#44)

Basic Information

Formula
FeGeH6
Alex-ID
agm092689779
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
73.18
ų
Cell a
5.9627
Å
Cell b
5.3644
Å
Cell c
2.9051
Å
α angle
74.54
°
β angle
89.77
°
γ angle
56.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeGeH6
Fe
1.00 · 12.5%
Ge
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1672
eV/atom
Formation energy
0.0988
eV/atom
Corrected total energy
-31.7281
eV
Raw total energy
-31.7281
eV

Electronic Structure

Indirect band gap
0.8381
eV
Direct band gap
1.1116
eV
DOS at Fermi level
-0.0488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_2229_spg44

Decomposition

FeGe GeH8 FeH

Computed at

2025-06-26 19:51:21

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: agm092689779).

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 agm092689779
data_agm092689779
_cell_length_a     5.96271
_cell_length_b     5.36444
_cell_length_c     2.90509
_cell_angle_alpha  74.53972
_cell_angle_beta   89.76781
_cell_angle_gamma  56.16874
_cell_volume       73.17764
_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 0.70713 0.57374 0.44016 1.00000
  Ge1 Ge 0.93323 0.12160 0.16064 1.00000
  H1 H 0.51678 0.44977 0.50534 1.00000
  H2 H 0.92127 0.67000 0.39064 1.00000
  H3 H 0.52573 0.93664 0.26424 1.00000
  H4 H 0.02144 0.44983 0.49827 1.00000
  H5 H 0.39678 0.66991 0.39328 1.00000
  H6 H 0.61238 0.76325 0.84742 1.00000
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