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CaFeH6

Alexandria ALEX

Alex-ID: agm076135884 · Space group: Pm (#6)

Basic Information

Formula
CaFeH6
Alex-ID
agm076135884
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
65.35
ų
Cell a
3.3046
Å
Cell b
4.6718
Å
Cell c
4.6866
Å
α angle
115.42
°
β angle
89.97
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaFeH6
Ca
1.00 · 12.5%
Fe
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
-0.2788
eV/atom
Corrected total energy
-32.1333
eV
Raw total energy
-32.1333
eV

Electronic Structure

Indirect band gap
0.3384
eV
Direct band gap
1.0296
eV
DOS at Fermi level
0.6203
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_425_spg2

Decomposition

FeH Ca2FeH6 H2

Computed at

2025-06-25 17:59:25

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: agm076135884).

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 agm076135884
data_agm076135884
_cell_length_a     3.30456
_cell_length_b     4.67184
_cell_length_c     4.68661
_cell_angle_alpha  115.41763
_cell_angle_beta   89.97150
_cell_angle_gamma  90.05121
_cell_volume       65.35002
_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
  Ca1 Ca 0.34390 0.42593 0.62537 1.00000
  Fe1 Fe 0.84369 0.05182 0.00454 1.00000
  H1 H 0.84346 0.97495 0.29246 1.00000
  H2 H 0.84384 0.24579 0.81007 1.00000
  H3 H 0.34378 0.10859 0.01026 1.00000
  H4 H 0.84334 0.76068 0.07742 1.00000
  H5 H 0.84393 0.39490 0.26913 1.00000
  H6 H 0.84404 0.78733 0.66076 1.00000
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