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La2FeNiH

Alexandria ALEX

Alex-ID: agm007635300 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
La2FeNiH
Alex-ID
agm007635300
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
189.51
ų
Cell a
4.6649
Å
Cell b
5.0344
Å
Cell c
8.1002
Å
α angle
85.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2FeNiH
La
4.00 · 40.0%
Fe
2.00 · 20.0%
Ni
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2324
eV/atom
Formation energy
-0.1632
eV/atom
Corrected total energy
-56.3142
eV
Raw total energy
-56.3142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
8.3598
Total magnetisation
3.2404
μB

Additional Information

Prototype ID

ABCD2_28_spg11

Decomposition

La4Fe La3Ni4 LaH2 Fe

Computed at

2024-07-09 23:15:22.266115

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: agm007635300).

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 agm007635300
data_agm007635300
_cell_length_a     4.66489
_cell_length_b     5.03441
_cell_length_c     8.10021
_cell_angle_alpha  85.00279
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       189.51011
_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 0.75000 0.76412 0.41377 1.00000
  La2 La 0.75000 0.26925 0.92609 1.00000
  La3 La 0.25000 0.23588 0.58623 1.00000
  La4 La 0.25000 0.73075 0.07391 1.00000
  Fe1 Fe 0.25000 0.71560 0.70725 1.00000
  Fe2 Fe 0.75000 0.28440 0.29275 1.00000
  Ni1 Ni 0.25000 0.20683 0.22057 1.00000
  Ni2 Ni 0.75000 0.79317 0.77943 1.00000
  H1 H 0.25000 0.23402 0.01135 1.00000
  H2 H 0.75000 0.76598 0.98865 1.00000
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