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LiSc(FeH4)2

Alexandria ALEX

Alex-ID: agm007184547 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
LiSc(FeH4)2
Alex-ID
agm007184547
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
82.61
ų
Cell a
5.4215
Å
Cell b
5.4215
Å
Cell c
5.4215
Å
α angle
48.73
°
β angle
48.73
°
γ angle
48.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSc(FeH4)2
Li
1.00 · 8.3%
Sc
1.00 · 8.3%
Fe
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1078
eV/atom
Formation energy
-0.2456
eV/atom
Corrected total energy
-54.0360
eV
Raw total energy
-54.0360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0506
eV
DOS at Fermi level
2.3370
Total magnetisation
1.8794
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

ScFeH5 LiH9 Li4FeH6 FeH

Computed at

2024-03-05 22:01:21.122290

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: agm007184547).

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 agm007184547
data_agm007184547
_cell_length_a     5.42152
_cell_length_b     5.42152
_cell_length_c     5.42152
_cell_angle_alpha  48.73089
_cell_angle_beta   48.73089
_cell_angle_gamma  48.73089
_cell_volume       82.60873
_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 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.30396 0.30396 0.30396 1.00000
  Fe2 Fe 0.69604 0.69604 0.69604 1.00000
  H1 H 0.19177 0.19177 0.19177 1.00000
  H2 H 0.89697 0.34305 0.60187 1.00000
  H3 H 0.80823 0.80823 0.80823 1.00000
  H4 H 0.34305 0.60187 0.89697 1.00000
  H5 H 0.65695 0.39813 0.10303 1.00000
  H6 H 0.60187 0.89697 0.34305 1.00000
  H7 H 0.39813 0.10303 0.65695 1.00000
  H8 H 0.10303 0.65695 0.39813 1.00000
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