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La2Y12Th

Alexandria ALEX

Alex-ID: agm005771643 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
La2Y12Th
Alex-ID
agm005771643
Elements
3
Sites
30
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
1,022.01
ų
Cell a
6.7836
Å
Cell b
6.7836
Å
Cell c
24.9673
Å
α angle
90.00
°
β angle
90.00
°
γ angle
62.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Y12Th
La
4.00 · 13.3%
Y
24.00 · 80.0%
Th
2.00 · 6.7%

Energy & Stability

Energy above hull
0.1800
eV/atom
Formation energy
0.1718
eV/atom
Corrected total energy
-184.5150
eV
Raw total energy
-184.5150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
49.8244
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB2C12_76_spg47

Decomposition

Y2Th LaY2 Y

Computed at

2023-07-18 13:03:38.446748

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: agm005771643).

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 agm005771643
data_agm005771643
_cell_length_a     6.78362
_cell_length_b     6.78362
_cell_length_c     24.96725
_cell_angle_alpha  90.00009
_cell_angle_beta   89.99991
_cell_angle_gamma  62.81411
_cell_volume       1022.00752
_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 1.00000 0.26757 1.00000
  La2 La 0.00000 0.50000 0.26728 1.00000
  La3 La 1.00000 0.50000 0.73243 1.00000
  La4 La 0.50000 0.00000 0.73272 1.00000
  Y1 Y 0.50000 0.50000 0.80278 1.00000
  Y2 Y 1.00000 0.00000 0.80278 1.00000
  Y3 Y 0.75002 0.74998 0.87681 1.00000
  Y4 Y 0.25002 0.75002 0.92518 1.00000
  Y5 Y 0.00000 1.00000 0.32705 1.00000
  Y6 Y 0.24998 0.74998 0.07482 1.00000
  Y7 Y 0.75063 0.25063 0.56195 1.00000
  Y8 Y 0.50000 0.50000 0.32705 1.00000
  Y9 Y 0.24998 0.25002 0.87681 1.00000
  Y10 Y 0.74998 0.75002 0.12319 1.00000
  Y11 Y 0.25051 0.24949 0.58477 1.00000
  Y12 Y 0.74937 0.24937 0.43805 1.00000
  Y13 Y 1.00000 0.00000 0.67295 1.00000
  Y14 Y 0.24949 0.25051 0.41523 1.00000
  Y15 Y 0.25002 0.24998 0.12319 1.00000
  Y16 Y 0.75051 0.74949 0.41523 1.00000
  Y17 Y 0.74949 0.75051 0.58477 1.00000
  Y18 Y 0.00000 1.00000 0.19722 1.00000
  Y19 Y 0.24937 0.74937 0.56195 1.00000
  Y20 Y 0.50000 0.50000 0.67295 1.00000
  Y21 Y 0.74998 0.24998 0.92518 1.00000
  Y22 Y 0.50000 0.50000 0.19722 1.00000
  Y23 Y 0.25063 0.75063 0.43805 1.00000
  Y24 Y 0.75002 0.25002 0.07482 1.00000
  Th1 Th 0.50000 0.00000 0.00001 1.00000
  Th2 Th 0.00000 0.50000 0.99999 1.00000
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