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FeCuH6

Alexandria ALEX

Alex-ID: agm079443101 · Space group: Cm (#8)

Basic Information

Formula
FeCuH6
Alex-ID
agm079443101
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
56.67
ų
Cell a
2.6693
Å
Cell b
5.2321
Å
Cell c
5.1609
Å
α angle
99.61
°
β angle
103.40
°
γ angle
120.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCuH6
Fe
1.00 · 12.5%
Cu
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0987
eV/atom
Formation energy
0.0659
eV/atom
Corrected total energy
-31.5339
eV
Raw total energy
-31.5339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3208
eV
DOS at Fermi level
1.2335
Total magnetisation
-0.4309
μB

Additional Information

Prototype ID

ABC6_236_spg2

Decomposition

CuH4 H2 FeH

Computed at

2025-06-26 07:21:38

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: agm079443101).

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 agm079443101
data_agm079443101
_cell_length_a     2.66933
_cell_length_b     5.23214
_cell_length_c     5.16093
_cell_angle_alpha  99.60876
_cell_angle_beta   103.39946
_cell_angle_gamma  120.71232
_cell_volume       56.66718
_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 0.02263 0.49639 0.14467 1.00000
  Cu1 Cu 0.00443 0.98803 0.12284 1.00000
  H1 H 0.46811 0.81342 0.43262 1.00000
  H2 H 0.65236 0.26167 0.84362 1.00000
  H3 H 0.35617 0.42188 0.94052 1.00000
  H4 H 0.33110 0.64906 0.49036 1.00000
  H5 H 0.47603 0.37931 0.30198 1.00000
  H6 H 0.18918 0.74024 0.97339 1.00000
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