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La3Y(ThSb3)2

Alexandria ALEX

Alex-ID: agm036084909 · Space group: C2/m (#12)

Basic Information

Formula
La3Y(ThSb3)2
Alex-ID
agm036084909
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.48
ų
Cell a
10.1716
Å
Cell b
10.1716
Å
Cell c
9.0819
Å
α angle
76.76
°
β angle
103.24
°
γ angle
154.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Y(ThSb3)2
La
3.00 · 25.0%
Y
1.00 · 8.3%
Th
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-1.1516
eV/atom
Corrected total energy
-74.6437
eV
Raw total energy
-74.6437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
4.3874
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

LaThSb2 Y3ThSb4 La2ThSb3

Computed at

2025-01-19 13:37:00

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: agm036084909).

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 agm036084909
data_agm036084909
_cell_length_a     10.17155
_cell_length_b     10.17155
_cell_length_c     9.08192
_cell_angle_alpha  76.76498
_cell_angle_beta   103.23502
_cell_angle_gamma  154.13219
_cell_volume       398.48158
_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 0.50000 0.50000 0.00000 1.00000
  La2 La 0.83293 0.16707 0.66552 1.00000
  La3 La 0.16707 0.83293 0.33448 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.83473 0.16527 0.16902 1.00000
  Th2 Th 0.16527 0.83473 0.83098 1.00000
  Sb1 Sb 0.33674 0.66326 0.41447 1.00000
  Sb2 Sb 0.66851 0.33149 0.07964 1.00000
  Sb3 Sb 0.66326 0.33674 0.58553 1.00000
  Sb4 Sb 0.00084 0.99916 0.74181 1.00000
  Sb5 Sb 0.99916 0.00084 0.25819 1.00000
  Sb6 Sb 0.33149 0.66851 0.92036 1.00000
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