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La6Nd2Th3

Alexandria ALEX

Alex-ID: agm005606697 · Space group: C2/m (#12)

Basic Information

Formula
La6Nd2Th3
Alex-ID
agm005606697
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
395.32
ų
Cell a
6.0736
Å
Cell b
6.4996
Å
Cell c
12.0682
Å
α angle
80.72
°
β angle
69.81
°
γ angle
62.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Nd2Th3
La
6.00 · 54.5%
Nd
2.00 · 18.2%
Th
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1666
eV/atom
Formation energy
0.1568
eV/atom
Corrected total energy
-59.6518
eV
Raw total energy
-59.6518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
18.3987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_298_spg162

Decomposition

La2Nd La5Nd LaTh4

Computed at

2023-06-12 15:29:40.741512

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: agm005606697).

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 agm005606697
data_agm005606697
_cell_length_a     6.07357
_cell_length_b     6.49962
_cell_length_c     12.06820
_cell_angle_alpha  80.71862
_cell_angle_beta   69.80638
_cell_angle_gamma  62.14569
_cell_volume       395.31537
_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 0.49100 0.68950 0.72516 1.00000
  La2 La 0.80837 0.00000 0.77220 1.00000
  La3 La 0.18051 0.31050 0.72516 1.00000
  La4 La 0.19163 1.00000 0.22780 1.00000
  La5 La 0.50900 0.31050 0.27484 1.00000
  La6 La 0.81949 0.68950 0.27484 1.00000
  Nd1 Nd 0.14377 0.71246 0.50000 1.00000
  Nd2 Nd 0.85623 0.28754 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.32178 0.35644 0.00000 1.00000
  Th3 Th 0.67822 0.64356 1.00000 1.00000
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