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Li2UFeH8

Alexandria ALEX

Alex-ID: agm007720544 · Space group: P2/m (#10)

Basic Information

Formula
Li2UFeH8
Alex-ID
agm007720544
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
91.80
ų
Cell a
4.3097
Å
Cell b
4.3775
Å
Cell c
5.7090
Å
α angle
58.47
°
β angle
89.96
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2UFeH8
Li
2.00 · 16.7%
U
1.00 · 8.3%
Fe
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-0.3032
eV/atom
Corrected total energy
-53.1353
eV
Raw total energy
-53.1353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
6.2502
Total magnetisation
2.0011
μB

Additional Information

Prototype ID

ABC2D8_294_spg2

Decomposition

U4H15 UFeH6 LiH9 Li4FeH6

Computed at

2024-10-14 15:16:28.526508

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: agm007720544).

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 agm007720544
data_agm007720544
_cell_length_a     4.30967
_cell_length_b     4.37747
_cell_length_c     5.70904
_cell_angle_alpha  58.46831
_cell_angle_beta   89.96110
_cell_angle_gamma  89.93783
_cell_volume       91.80111
_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 0.49976 0.29219 0.77598 1.00000
  Li2 Li 0.50024 0.70781 0.22402 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.99808 0.63766 0.29763 1.00000
  H2 H 0.74500 0.83779 0.89826 1.00000
  H3 H 0.74577 0.16502 0.10075 1.00000
  H4 H 0.00192 0.36234 0.70237 1.00000
  H5 H 0.25500 0.16221 0.10174 1.00000
  H6 H 0.25423 0.83498 0.89925 1.00000
  H7 H 0.50018 0.76414 0.54014 1.00000
  H8 H 0.49982 0.23586 0.45986 1.00000
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