Navigation

HEAS Data Platform · Materials Science Database

La5NdY2Th

Alexandria ALEX

Alex-ID: agm005152979 · Space group: Cmcm (#63)

Basic Information

Formula
La5NdY2Th
Alex-ID
agm005152979
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
651.95
ų
Cell a
5.5456
Å
Cell b
11.3488
Å
Cell c
10.6827
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5NdY2Th
La
10.00 · 55.6%
Nd
2.00 · 11.1%
Y
4.00 · 22.2%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1380
eV/atom
Formation energy
0.1279
eV/atom
Corrected total energy
-97.2133
eV
Raw total energy
-97.2133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
26.6197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

LaY2 La2Nd La5Nd LaTh4

Computed at

2023-01-19 15:27:54.866863

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: agm005152979).

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 agm005152979
data_agm005152979
_cell_length_a     5.54565
_cell_length_b     11.34878
_cell_length_c     10.68268
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.14211
_cell_volume       651.95200
_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 0.37364 0.74727 0.00822 1.00000
  La2 La 0.72360 0.44720 0.81647 1.00000
  La3 La 0.50004 0.00008 0.75805 1.00000
  La4 La 0.27667 0.55335 0.70049 1.00000
  La5 La 0.00321 0.00643 0.50805 1.00000
  La6 La 0.62636 0.25273 0.50822 1.00000
  La7 La 0.27640 0.55280 0.31647 1.00000
  La8 La 0.49996 0.99992 0.25805 1.00000
  La9 La 0.72333 0.44665 0.20049 1.00000
  La10 La 0.99679 0.99357 0.00805 1.00000
  Nd1 Nd 0.60159 0.20319 0.00808 1.00000
  Nd2 Nd 0.39841 0.79681 0.50808 1.00000
  Y1 Y 0.88703 0.77406 0.75013 1.00000
  Y2 Y 0.11317 0.22635 0.76608 1.00000
  Y3 Y 0.11297 0.22594 0.25013 1.00000
  Y4 Y 0.88683 0.77365 0.26608 1.00000
  Th1 Th 0.78386 0.56773 0.50841 1.00000
  Th2 Th 0.21614 0.43227 0.00841 1.00000
Get direct link