Navigation

HEAS Data Platform · Materials Science Database

La3Nd2Th

Alexandria ALEX

Alex-ID: agm032024931 · Space group: Cmmm (#65)

Basic Information

Formula
La3Nd2Th
Alex-ID
agm032024931
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
211.82
ų
Cell a
8.2158
Å
Cell b
8.2158
Å
Cell c
5.2268
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Nd2Th
La
3.00 · 50.0%
Nd
2.00 · 33.3%
Th
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
0.0372
eV/atom
Corrected total energy
-31.5262
eV
Raw total energy
-31.5261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_443_spg10

Decomposition

La2Nd LaNd LaTh4

Computed at

2025-04-13 16:22:37

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: agm032024931).

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 agm032024931
data_agm032024931
_cell_length_a     8.21578
_cell_length_b     8.21578
_cell_length_c     5.22683
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.10213
_cell_volume       211.82142
_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 0.34134 0.65866 0.50000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.65866 0.34134 0.50000 1.00000
  Nd1 Nd 0.84113 0.15887 0.00000 1.00000
  Nd2 Nd 0.15887 0.84113 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
Get direct link