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Li2Mg2Si2H

Alexandria ALEX

Alex-ID: agm006580171 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2Mg2Si2H
Alex-ID
agm006580171
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
106.76
ų
Cell a
7.5325
Å
Cell b
7.5325
Å
Cell c
7.5325
Å
α angle
149.97
°
β angle
149.97
°
γ angle
42.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Mg2Si2H
Li
2.00 · 28.6%
Mg
2.00 · 28.6%
Si
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.2105
eV/atom
Formation energy
-0.0498
eV/atom
Corrected total energy
-21.4513
eV
Raw total energy
-21.4513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1240
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_520_spg69

Decomposition

Mg2Si LiH LiSi

Computed at

2024-03-01 17:52:19.264467

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: agm006580171).

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 agm006580171
data_agm006580171
_cell_length_a     7.53247
_cell_length_b     7.53247
_cell_length_c     7.53247
_cell_angle_alpha  149.96976
_cell_angle_beta   149.96976
_cell_angle_gamma  42.98580
_cell_volume       106.76245
_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 0.50000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.16839 0.16839 0.00000 1.00000
  Mg2 Mg 0.83161 0.83161 0.00000 1.00000
  Si1 Si 0.36324 0.36324 0.00000 1.00000
  Si2 Si 0.63676 0.63676 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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