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Li2Sm2Ga2H

Alexandria ALEX

Alex-ID: agm007496768 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2Sm2Ga2H
Alex-ID
agm007496768
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
133.42
ų
Cell a
7.4429
Å
Cell b
7.4429
Å
Cell c
7.4429
Å
α angle
145.23
°
β angle
145.23
°
γ angle
49.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Sm2Ga2H
Li
2.00 · 28.6%
Sm
2.00 · 28.6%
Ga
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
-0.4072
eV/atom
Corrected total energy
-25.4232
eV
Raw total energy
-25.4232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0465
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

LiH SmGa Li

Computed at

2024-03-16 09:36:23.585909

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: agm007496768).

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 agm007496768
data_agm007496768
_cell_length_a     7.44289
_cell_length_b     7.44289
_cell_length_c     7.44289
_cell_angle_alpha  145.23374
_cell_angle_beta   145.23374
_cell_angle_gamma  49.98634
_cell_volume       133.42262
_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
  Sm1 Sm 0.17148 0.17148 0.00000 1.00000
  Sm2 Sm 0.82852 0.82852 0.00000 1.00000
  Ga1 Ga 0.39230 0.39230 0.00000 1.00000
  Ga2 Ga 0.60770 0.60770 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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