Navigation

HEAS Data Platform · Materials Science Database

La(Sm2H5)2

Alexandria ALEX

Alex-ID: agm006495366 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
La(Sm2H5)2
Alex-ID
agm006495366
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
199.03
ų
Cell a
6.6406
Å
Cell b
6.6406
Å
Cell c
6.6406
Å
α angle
99.56
°
β angle
99.56
°
γ angle
131.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Sm2H5)2
La
1.00 · 6.7%
Sm
4.00 · 26.7%
H
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.7422
eV/atom
Corrected total energy
-67.3523
eV
Raw total energy
-67.3523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_69_spg87

Decomposition

La3SmH8 SmH2

Computed at

2024-02-26 10:33:56

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: agm006495366).

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 agm006495366
data_agm006495366
_cell_length_a     6.64064
_cell_length_b     6.64064
_cell_length_c     6.64064
_cell_angle_alpha  99.55737
_cell_angle_beta   99.55737
_cell_angle_gamma  131.90748
_cell_volume       199.02516
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.80148 0.59834 0.39982 1.00000
  Sm2 Sm 0.59834 0.19852 0.79686 1.00000
  Sm3 Sm 0.40166 0.80148 0.20314 1.00000
  Sm4 Sm 0.19852 0.40166 0.60018 1.00000
  H1 H 0.75000 0.25000 0.50000 1.00000
  H2 H 0.53888 0.84680 0.89814 1.00000
  H3 H 0.35925 0.46112 0.30792 1.00000
  H4 H 0.15320 0.05133 0.69208 1.00000
  H5 H 0.94867 0.64075 0.10186 1.00000
  H6 H 0.46112 0.15320 0.10186 1.00000
  H7 H 0.25000 0.75000 0.50000 1.00000
  H8 H 0.05133 0.35925 0.89814 1.00000
  H9 H 0.84680 0.94867 0.30792 1.00000
  H10 H 0.64075 0.53888 0.69208 1.00000
Get direct link