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CaAl2FeH8

Alexandria ALEX

Alex-ID: agm007164928 · Space group: R-3m (#166)

Basic Information

Formula
CaAl2FeH8
Alex-ID
agm007164928
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
96.66
ų
Cell a
6.9760
Å
Cell b
6.9760
Å
Cell c
6.9760
Å
α angle
34.40
°
β angle
34.40
°
γ angle
34.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAl2FeH8
Ca
1.00 · 8.3%
Al
2.00 · 16.7%
Fe
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
-0.1977
eV/atom
Corrected total energy
-46.2466
eV
Raw total energy
-46.2466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
2.8560
Total magnetisation
0.5128
μB

Additional Information

Prototype ID

ABC2D8_4_spg155

Decomposition

Al2FeH6 AlH3 Ca2FeH6 Al13Fe4

Computed at

2024-08-07 22:59:21.183402

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: agm007164928).

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 agm007164928
data_agm007164928
_cell_length_a     6.97603
_cell_length_b     6.97603
_cell_length_c     6.97603
_cell_angle_alpha  34.40097
_cell_angle_beta   34.40097
_cell_angle_gamma  34.40097
_cell_volume       96.65961
_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 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.71147 0.71147 0.71147 1.00000
  Al2 Al 0.28853 0.28853 0.28853 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.80028 0.80028 0.80028 1.00000
  H2 H 0.22375 0.22600 0.71750 1.00000
  H3 H 0.19972 0.19972 0.19972 1.00000
  H4 H 0.71750 0.22375 0.22600 1.00000
  H5 H 0.28250 0.77625 0.77400 1.00000
  H6 H 0.22600 0.71750 0.22375 1.00000
  H7 H 0.77400 0.28250 0.77625 1.00000
  H8 H 0.77625 0.77400 0.28250 1.00000
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