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Li2Zr5H12

Alexandria ALEX

Alex-ID: agm003370122 · Space group: C2/m (#12)

Basic Information

Formula
Li2Zr5H12
Alex-ID
agm003370122
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.54
ų
Cell a
5.4096
Å
Cell b
5.5620
Å
Cell c
6.6655
Å
α angle
96.97
°
β angle
90.00
°
γ angle
119.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Zr5H12
Li
2.00 · 10.5%
Zr
5.00 · 26.3%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1668
eV/atom
Formation energy
-0.4496
eV/atom
Corrected total energy
-93.9882
eV
Raw total energy
-93.9882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1704
eV
DOS at Fermi level
5.3759
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_83_spg12

Decomposition

ZrH2 LiH

Computed at

2022-02-06 21:19:21.020501

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: agm003370122).

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 agm003370122
data_agm003370122
_cell_length_a     5.40957
_cell_length_b     5.56204
_cell_length_c     6.66550
_cell_angle_alpha  96.96910
_cell_angle_beta   90.00000
_cell_angle_gamma  119.09725
_cell_volume       173.54466
_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 0.77256 1.00000 0.00000 1.00000
  Li2 Li 0.22744 0.00000 1.00000 1.00000
  Zr1 Zr 0.34300 0.68600 0.64740 1.00000
  Zr2 Zr 0.27981 0.55961 0.16996 1.00000
  Zr3 Zr 0.00000 0.00000 0.50000 1.00000
  Zr4 Zr 0.72019 0.44039 0.83004 1.00000
  Zr5 Zr 0.65700 0.31400 0.35260 1.00000
  H1 H 0.06879 0.13758 0.21764 1.00000
  H2 H 0.13525 0.64133 0.91195 1.00000
  H3 H 0.50608 0.64133 0.91195 1.00000
  H4 H 0.08180 0.67012 0.40332 1.00000
  H5 H 0.58832 0.67012 0.40332 1.00000
  H6 H 0.51738 0.03477 0.83630 1.00000
  H7 H 0.48262 0.96523 0.16370 1.00000
  H8 H 0.91820 0.32988 0.59668 1.00000
  H9 H 0.41168 0.32988 0.59668 1.00000
  H10 H 0.86475 0.35867 0.08805 1.00000
  H11 H 0.49392 0.35867 0.08805 1.00000
  H12 H 0.93121 0.86242 0.78236 1.00000
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