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Li2Sm2As2H

Alexandria ALEX

Alex-ID: agm006402901 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Li2Sm2As2H
Alex-ID
agm006402901
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
129.59
ų
Cell a
8.0885
Å
Cell b
8.0885
Å
Cell c
8.0885
Å
α angle
150.30
°
β angle
150.30
°
γ angle
42.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Sm2As2H
Li
2.00 · 28.6%
Sm
2.00 · 28.6%
As
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0561
eV/atom
Corrected total energy
-33.2063
eV
Raw total energy
-33.2063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4546
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_520_spg69

Decomposition

Li2Sm2As2H

Computed at

2024-03-01 17:45:43.444494

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: agm006402901).

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 agm006402901
data_agm006402901
_cell_length_a     8.08854
_cell_length_b     8.08854
_cell_length_c     8.08854
_cell_angle_alpha  150.29907
_cell_angle_beta   150.29907
_cell_angle_gamma  42.50258
_cell_volume       129.59056
_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 0.16596 0.16596 0.00000 1.00000
  Sm2 Sm 0.83404 0.83404 0.00000 1.00000
  As1 As 0.36724 0.36724 0.00000 1.00000
  As2 As 0.63276 0.63276 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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