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La8Fe3H

Alexandria ALEX

Alex-ID: agm006484992 · Space group: R-3m (#166)

Basic Information

Formula
La8Fe3H
Alex-ID
agm006484992
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
347.07
ų
Cell a
7.7889
Å
Cell b
7.7889
Å
Cell c
7.7889
Å
α angle
61.73
°
β angle
61.73
°
γ angle
61.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Fe3H
La
8.00 · 66.7%
Fe
3.00 · 25.0%
H
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1076
eV/atom
Formation energy
0.0039
eV/atom
Corrected total energy
-68.0010
eV
Raw total energy
-68.0010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_17_spg12

Decomposition

La4Fe Fe LaH2

Computed at

2024-03-01 10:03:06.492766

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: agm006484992).

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 agm006484992
data_agm006484992
_cell_length_a     7.78888
_cell_length_b     7.78888
_cell_length_c     7.78888
_cell_angle_alpha  61.72877
_cell_angle_beta   61.72877
_cell_angle_gamma  61.72877
_cell_volume       347.07133
_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
  La1 La 0.74754 0.74754 0.74754 1.00000
  La2 La 0.25246 0.25246 0.25246 1.00000
  La3 La 0.73746 0.24886 0.24886 1.00000
  La4 La 0.24886 0.24886 0.73746 1.00000
  La5 La 0.24886 0.73746 0.24886 1.00000
  La6 La 0.75114 0.26254 0.75114 1.00000
  La7 La 0.75114 0.75114 0.26254 1.00000
  La8 La 0.26254 0.75114 0.75114 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  Fe3 Fe 0.00000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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