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La4NdTh2

Alexandria ALEX

Alex-ID: agm045014412 · Space group: R-3m (#166)

Basic Information

Formula
La4NdTh2
Alex-ID
agm045014412
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
246.14
ų
Cell a
20.9128
Å
Cell b
20.9128
Å
Cell c
20.9128
Å
α angle
10.14
°
β angle
10.14
°
γ angle
10.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4NdTh2
La
4.00 · 57.1%
Nd
1.00 · 14.3%
Th
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
0.0354
eV/atom
Corrected total energy
-39.0793
eV
Raw total energy
-39.0793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8996
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C4_85_spg160

Decomposition

La2Nd La5Nd LaTh4

Computed at

2025-06-21 06:58:13

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: agm045014412).

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 agm045014412
data_agm045014412
_cell_length_a     20.91280
_cell_length_b     20.91280
_cell_length_c     20.91280
_cell_angle_alpha  10.13989
_cell_angle_beta   10.13989
_cell_angle_gamma  10.13989
_cell_volume       246.13971
_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 0.85943 0.85943 0.85943 1.00000
  La2 La 0.71638 0.71638 0.71638 1.00000
  La3 La 0.28362 0.28362 0.28362 1.00000
  La4 La 0.14057 0.14057 0.14057 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.57141 0.57141 0.57141 1.00000
  Th2 Th 0.42859 0.42859 0.42859 1.00000
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