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La5(NdTh2)2

Alexandria ALEX

Alex-ID: agm005663944 · Space group: C2/m (#12)

Basic Information

Formula
La5(NdTh2)2
Alex-ID
agm005663944
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.56
ų
Cell a
3.4895
Å
Cell b
9.5660
Å
Cell c
12.1979
Å
α angle
85.24
°
β angle
98.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(NdTh2)2
La
5.00 · 45.5%
Nd
2.00 · 18.2%
Th
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2872
eV/atom
Formation energy
0.2761
eV/atom
Corrected total energy
-60.8345
eV
Raw total energy
-60.8345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_715_spg12

Decomposition

La2Nd LaTh4

Computed at

2023-06-22 01:09:38.741110

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: agm005663944).

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 agm005663944
data_agm005663944
_cell_length_a     3.48946
_cell_length_b     9.56603
_cell_length_c     12.19791
_cell_angle_alpha  85.23574
_cell_angle_beta   98.22346
_cell_angle_gamma  89.99994
_cell_volume       401.56181
_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 0.84472 0.93036 0.68945 1.00000
  La2 La 0.15528 0.06964 0.31055 1.00000
  La3 La 0.87651 0.53496 0.75302 1.00000
  La4 La 0.50000 0.00000 0.00000 1.00000
  La5 La 0.12349 0.46504 0.24698 1.00000
  Nd1 Nd 0.26002 0.31916 0.52004 1.00000
  Nd2 Nd 0.73998 0.68084 0.47996 1.00000
  Th1 Th 0.38745 0.21513 0.77490 1.00000
  Th2 Th 0.00094 0.32541 0.00188 1.00000
  Th3 Th 0.61255 0.78487 0.22510 1.00000
  Th4 Th 0.99906 0.67459 0.99812 1.00000
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