La3(Y4Th)2

Alexandria ALEX

Alex-ID: agm005648339 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

La3(Y4Th)2

Alex-ID

agm005648339

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

904.56

Å³

Cell a

14.8426

Cell b

7.0493

Cell c

15.3909

α angle

97.24

β angle

83.40

γ angle

145.50

Composition

Element Composition (atomic fraction)

Composition Info

Formula

La3(Y4Th)2

6.00 · 23.1%

16.00 · 61.5%

4.00 · 15.4%

Energy & Stability

Energy above hull

0.1519

eV/atom

Formation energy

0.1379

eV/atom

Corrected total energy

-159.0781

Raw total energy

-159.0780

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0036

DOS at Fermi level

41.5905

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C8_473_spg2

Decomposition

Y2Th3 Y2Th LaY2

Computed at

2023-06-16 23:11:36.752737

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: agm005648339).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005648339
data_agm005648339
_cell_length_a     14.84260
_cell_length_b     7.04927
_cell_length_c     15.39086
_cell_angle_alpha  97.23530
_cell_angle_beta   83.40366
_cell_angle_gamma  145.50473
_cell_volume       904.55769
_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 0.54164 0.64675 0.30592 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  La3 La 0.05337 0.42420 0.80858 1.00000
  La4 La 0.94663 0.57580 0.19142 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  La6 La 0.45836 0.35325 0.69408 1.00000
  Y1 Y 0.66478 0.79776 0.06610 1.00000
  Y2 Y 0.80852 0.89410 0.44608 1.00000
  Y3 Y 0.08161 0.96952 0.77338 1.00000
  Y4 Y 0.68823 0.53902 0.85832 1.00000
  Y5 Y 0.56846 0.17856 0.28237 1.00000
  Y6 Y 0.86640 0.49711 0.42284 1.00000
  Y7 Y 0.19509 0.79029 0.36306 1.00000
  Y8 Y 0.69923 0.08171 0.86727 1.00000
  Y9 Y 0.30077 0.91829 0.13273 1.00000
  Y10 Y 0.80491 0.20971 0.63694 1.00000
  Y11 Y 0.91839 0.03048 0.22662 1.00000
  Y12 Y 0.43154 0.82144 0.71763 1.00000
  Y13 Y 0.31177 0.46098 0.14168 1.00000
  Y14 Y 0.13360 0.50289 0.57716 1.00000
  Y15 Y 0.19148 0.10590 0.55392 1.00000
  Y16 Y 0.33522 0.20224 0.93390 1.00000
  Th1 Th 0.64670 0.28533 0.06979 1.00000
  Th2 Th 0.81324 0.70325 0.64108 1.00000
  Th3 Th 0.18676 0.29675 0.35892 1.00000
  Th4 Th 0.35330 0.71467 0.93021 1.00000

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