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La5Sn3H

Alexandria ALEX

Alex-ID: agm006409246 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
La5Sn3H
Alex-ID
agm006409246
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
536.62
ų
Cell a
9.5402
Å
Cell b
9.5402
Å
Cell c
6.8080
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Sn3H
La
10.00 · 55.6%
Sn
6.00 · 33.3%
H
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-0.7370
eV/atom
Corrected total energy
-93.0371
eV
Raw total energy
-93.0371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
14.5468
Total magnetisation
0.0029
μB

Additional Information

Prototype ID

AB3C5_127_spg193

Decomposition

La5Sn3H

Computed at

2024-03-02 11:52:14.075146

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: agm006409246).

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 agm006409246
data_agm006409246
_cell_length_a     9.54019
_cell_length_b     9.54019
_cell_length_c     6.80799
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       536.61618
_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
  La1 La 0.33333 0.66667 0.00000 1.00000
  La2 La 0.66667 0.33333 0.50000 1.00000
  La3 La 0.66667 0.33333 0.00000 1.00000
  La4 La 0.33333 0.66667 0.50000 1.00000
  La5 La 0.00000 0.24543 0.25000 1.00000
  La6 La 0.75457 0.75457 0.25000 1.00000
  La7 La 0.24543 0.00000 0.25000 1.00000
  La8 La 0.00000 0.75457 0.75000 1.00000
  La9 La 0.24543 0.24543 0.75000 1.00000
  La10 La 0.75457 0.00000 0.75000 1.00000
  Sn1 Sn 0.00000 0.61040 0.25000 1.00000
  Sn2 Sn 0.38960 0.38960 0.25000 1.00000
  Sn3 Sn 0.61040 0.00000 0.25000 1.00000
  Sn4 Sn 0.00000 0.38960 0.75000 1.00000
  Sn5 Sn 0.61040 0.61040 0.75000 1.00000
  Sn6 Sn 0.38960 0.00000 0.75000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
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