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La2Sm4Bi3H2

Alexandria ALEX

Alex-ID: agm006301045 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2Sm4Bi3H2
Alex-ID
agm006301045
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
305.80
ų
Cell a
13.4825
Å
Cell b
13.4825
Å
Cell c
13.4825
Å
α angle
159.31
°
β angle
159.31
°
γ angle
29.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm4Bi3H2
La
2.00 · 18.2%
Sm
4.00 · 36.4%
Bi
3.00 · 27.3%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1107
eV/atom
Formation energy
-0.6651
eV/atom
Corrected total energy
-54.1879
eV
Raw total energy
-54.1879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2287
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C3D4_69_spg139

Decomposition

La5Bi3 Sm5Bi3 SmH2

Computed at

2024-02-19 19:10:38

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: agm006301045).

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 agm006301045
data_agm006301045
_cell_length_a     13.48247
_cell_length_b     13.48247
_cell_length_c     13.48247
_cell_angle_alpha  159.30872
_cell_angle_beta   159.30872
_cell_angle_gamma  29.42546
_cell_volume       305.79773
_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 0.30212 0.30212 0.00000 1.00000
  La2 La 0.69788 0.69788 0.00000 1.00000
  Sm1 Sm 0.41814 0.91814 0.50000 1.00000
  Sm2 Sm 0.91814 0.41814 0.50000 1.00000
  Sm3 Sm 0.08186 0.58186 0.50000 1.00000
  Sm4 Sm 0.58186 0.08186 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.17258 0.17258 0.00000 1.00000
  Bi3 Bi 0.82742 0.82742 0.00000 1.00000
  H1 H 0.39970 0.39970 0.00000 1.00000
  H2 H 0.60030 0.60030 0.00000 1.00000
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