Navigation

HEAS Data Platform · Materials Science Database

LaYTh14

Alexandria ALEX

Alex-ID: agm005809540 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
LaYTh14
Alex-ID
agm005809540
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
520.35
ų
Cell a
7.1908
Å
Cell b
7.1908
Å
Cell c
11.6300
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaYTh14
La
1.00 · 6.3%
Y
1.00 · 6.3%
Th
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
0.0401
eV/atom
Corrected total energy
-114.6616
eV
Raw total energy
-114.6616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
20.2908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_20_spg38

Decomposition

Y2Th3 Th LaTh4

Computed at

2023-07-19 06:44:36.617846

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: agm005809540).

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 agm005809540
data_agm005809540
_cell_length_a     7.19077
_cell_length_b     7.19077
_cell_length_c     11.63000
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.08290
_cell_volume       520.35305
_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 0.54011 0.45989 0.50000 1.00000
  Y1 Y 0.04103 0.95897 0.50000 1.00000
  Th1 Th 0.20817 0.79183 0.00000 1.00000
  Th2 Th 0.70851 0.29149 0.00000 1.00000
  Th3 Th 0.04582 0.45962 0.50000 1.00000
  Th4 Th 0.20837 0.29146 0.00000 1.00000
  Th5 Th 0.54038 0.95418 0.50000 1.00000
  Th6 Th 0.70854 0.79163 0.00000 1.00000
  Th7 Th 0.37445 0.12401 0.75178 1.00000
  Th8 Th 0.37445 0.12401 0.24822 1.00000
  Th9 Th 0.87599 0.62555 0.75178 1.00000
  Th10 Th 0.87599 0.62555 0.24822 1.00000
  Th11 Th 0.37431 0.62569 0.75198 1.00000
  Th12 Th 0.37431 0.62569 0.24802 1.00000
  Th13 Th 0.87478 0.12522 0.75038 1.00000
  Th14 Th 0.87478 0.12522 0.24962 1.00000
Get direct link