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La2Sm(ZnSn)2

Alexandria ALEX

Alex-ID: agm004549593 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La2Sm(ZnSn)2
Alex-ID
agm004549593
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
184.37
ų
Cell a
4.6681
Å
Cell b
4.6681
Å
Cell c
10.1344
Å
α angle
76.68
°
β angle
76.68
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm(ZnSn)2
La
2.00 · 28.6%
Sm
1.00 · 14.3%
Zn
2.00 · 28.6%
Sn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2326
eV/atom
Formation energy
-0.4094
eV/atom
Corrected total energy
-28.0063
eV
Raw total energy
-28.0063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3403
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

LaZnSn La2Sm3Sn4 LaZn2

Computed at

2022-06-23 04:20:04.816200

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: agm004549593).

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 agm004549593
data_agm004549593
_cell_length_a     4.66813
_cell_length_b     4.66813
_cell_length_c     10.13437
_cell_angle_alpha  76.68456
_cell_angle_beta   76.68456
_cell_angle_gamma  60.00000
_cell_volume       184.36818
_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 0.13344 0.13344 0.59967 1.00000
  La2 La 0.86656 0.86656 0.40033 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.58636 0.58636 0.24093 1.00000
  Zn2 Zn 0.41364 0.41364 0.75907 1.00000
  Sn1 Sn 0.73057 0.73057 0.80829 1.00000
  Sn2 Sn 0.26943 0.26943 0.19171 1.00000
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