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LiCaFeH6

Alexandria ALEX

Alex-ID: agm076205600 · Space group: F-43m (#216)

Basic Information

Formula
LiCaFeH6
Alex-ID
agm076205600
Elements
4
Sites
9
Space group
F-43m (#216)
Crystal system
cubic
Volume
84.53
ų
Cell a
4.9255
Å
Cell b
4.9252
Å
Cell c
4.9249
Å
α angle
60.03
°
β angle
60.03
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCaFeH6
Li
1.00 · 11.1%
Ca
1.00 · 11.1%
Fe
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1594
eV/atom
Formation energy
-0.2932
eV/atom
Corrected total energy
-34.4562
eV
Raw total energy
-34.4562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
9.9466
Total magnetisation
-1.0000
μB

Additional Information

Prototype ID

ABCD6_219_spg1

Decomposition

Li4FeH6 Ca2FeH6 LiH9 FeH

Computed at

2025-01-14 21:32:16

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: agm076205600).

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 agm076205600
data_agm076205600
_cell_length_a     4.92550
_cell_length_b     4.92515
_cell_length_c     4.92494
_cell_angle_alpha  60.02717
_cell_angle_beta   60.03211
_cell_angle_gamma  60.01227
_cell_volume       84.52606
_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
  Li1 Li 0.94436 0.05561 0.05560 1.00000
  Ca1 Ca 0.19447 0.30559 0.30559 1.00000
  Fe1 Fe 0.44443 0.55558 0.55561 1.00000
  H1 H 0.67314 0.32628 0.78431 1.00000
  H2 H 0.67307 0.78420 0.32732 1.00000
  H3 H 0.21569 0.78438 0.78420 1.00000
  H4 H 0.21565 0.32693 0.78414 1.00000
  H5 H 0.21606 0.78436 0.32657 1.00000
  H6 H 0.67314 0.32707 0.32666 1.00000
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