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La2Y5Th4

Alexandria ALEX

Alex-ID: agm005663732 · Space group: C2/m (#12)

Basic Information

Formula
La2Y5Th4
Alex-ID
agm005663732
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.96
ų
Cell a
3.5222
Å
Cell b
8.6633
Å
Cell c
12.3513
Å
α angle
94.31
°
β angle
98.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Y5Th4
La
2.00 · 18.2%
Y
5.00 · 45.5%
Th
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1434
eV/atom
Formation energy
0.1290
eV/atom
Corrected total energy
-70.4412
eV
Raw total energy
-70.4412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_175_spg12

Decomposition

Y2Th3 LaY2 LaTh4

Computed at

2023-06-23 00:57:50.345905

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: agm005663732).

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 agm005663732
data_agm005663732
_cell_length_a     3.52223
_cell_length_b     8.66333
_cell_length_c     12.35131
_cell_angle_alpha  94.31462
_cell_angle_beta   98.19672
_cell_angle_gamma  89.99895
_cell_volume       371.96218
_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 0.27346 0.17778 0.54692 1.00000
  La2 La 0.72654 0.82222 0.45308 1.00000
  Y1 Y 0.87113 0.95630 0.74227 1.00000
  Y2 Y 0.12887 0.04370 0.25773 1.00000
  Y3 Y 0.81747 0.53104 0.63494 1.00000
  Y4 Y 0.50000 0.00000 0.00000 1.00000
  Y5 Y 0.18253 0.46896 0.36506 1.00000
  Th1 Th 0.41576 0.31549 0.83151 1.00000
  Th2 Th 0.04393 0.35116 0.08789 1.00000
  Th3 Th 0.58424 0.68451 0.16849 1.00000
  Th4 Th 0.95607 0.64884 0.91211 1.00000
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