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La4Fe2H

Alexandria ALEX

Alex-ID: agm006569740 · Space group: C2/m (#12)

Basic Information

Formula
La4Fe2H
Alex-ID
agm006569740
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.88
ų
Cell a
7.4657
Å
Cell b
7.4657
Å
Cell c
6.2362
Å
α angle
79.25
°
β angle
79.25
°
γ angle
30.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Fe2H
La
4.00 · 57.1%
Fe
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0830
eV/atom
Formation energy
-0.0833
eV/atom
Corrected total energy
-40.4582
eV
Raw total energy
-40.4582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
8.8385
Total magnetisation
2.2171
μB

Additional Information

Prototype ID

AB2C4_157_spg12

Decomposition

La4Fe Fe LaH2

Computed at

2024-03-01 09:31:22.290885

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: agm006569740).

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 agm006569740
data_agm006569740
_cell_length_a     7.46574
_cell_length_b     7.46574
_cell_length_c     6.23622
_cell_angle_alpha  79.25113
_cell_angle_beta   79.25113
_cell_angle_gamma  30.06848
_cell_volume       170.87635
_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 0.15481 0.15481 0.18226 1.00000
  La2 La 0.84519 0.84519 0.81774 1.00000
  La3 La 0.41791 0.41791 0.27771 1.00000
  La4 La 0.58209 0.58209 0.72229 1.00000
  Fe1 Fe 0.24003 0.24003 0.60238 1.00000
  Fe2 Fe 0.75997 0.75997 0.39762 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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