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La2Sm2Th2Zn

Alexandria ALEX

Alex-ID: agm017678249 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2Sm2Th2Zn
Alex-ID
agm017678249
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
224.02
ų
Cell a
16.8567
Å
Cell b
16.8567
Å
Cell c
16.8567
Å
α angle
167.51
°
β angle
167.51
°
γ angle
17.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sm2Th2Zn
La
2.00 · 28.6%
Sm
2.00 · 28.6%
Th
2.00 · 28.6%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.0601
eV/atom
Corrected total energy
-35.8453
eV
Raw total energy
-35.8453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
9.2607
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

LaSm3Zn2 La4Zn LaSm LaTh4

Computed at

2025-06-07 09:30:07

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: agm017678249).

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 agm017678249
data_agm017678249
_cell_length_a     16.85670
_cell_length_b     16.85670
_cell_length_c     16.85670
_cell_angle_alpha  167.50982
_cell_angle_beta   167.50982
_cell_angle_gamma  17.69911
_cell_volume       224.02057
_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 0.05692 0.05692 0.00000 1.00000
  La2 La 0.94308 0.94308 1.00000 1.00000
  Sm1 Sm 0.36014 0.36014 1.00000 1.00000
  Sm2 Sm 0.63986 0.63986 0.00000 1.00000
  Th1 Th 0.21398 0.21398 0.00000 1.00000
  Th2 Th 0.78602 0.78602 1.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
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