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LaY2(ThAs2)3

Alexandria ALEX

Alex-ID: agm004629232 · Space group: C2/m (#12)

Basic Information

Formula
LaY2(ThAs2)3
Alex-ID
agm004629232
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.54
ų
Cell a
7.3420
Å
Cell b
7.3420
Å
Cell c
7.3062
Å
α angle
99.67
°
β angle
99.67
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaY2(ThAs2)3
La
1.00 · 8.3%
Y
2.00 · 16.7%
Th
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-1.4812
eV/atom
Corrected total energy
-85.7928
eV
Raw total energy
-85.7928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

LaTh4As5 Y3ThAs4 La2ThAs3

Computed at

2022-06-26 09:38:30.466822

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: agm004629232).

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 agm004629232
data_agm004629232
_cell_length_a     7.34202
_cell_length_b     7.34202
_cell_length_c     7.30616
_cell_angle_alpha  99.67034
_cell_angle_beta   99.67034
_cell_angle_gamma  119.92549
_cell_volume       321.53817
_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
  Y1 Y 0.33285 0.66715 0.00000 1.00000
  Y2 Y 0.66715 0.33285 0.00000 1.00000
  Th1 Th 0.16467 0.83533 0.50000 1.00000
  Th2 Th 0.83533 0.16467 0.50000 1.00000
  Th3 Th 0.50000 0.50000 0.50000 1.00000
  As1 As 0.91701 0.57652 0.75108 1.00000
  As2 As 0.74134 0.74134 0.24626 1.00000
  As3 As 0.08299 0.42348 0.24892 1.00000
  As4 As 0.57652 0.91701 0.75108 1.00000
  As5 As 0.25866 0.25866 0.75374 1.00000
  As6 As 0.42348 0.08299 0.24892 1.00000
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