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La2Nd2Th

Alexandria ALEX

Alex-ID: agm003398413 · Space group: Cmmm (#65)

Basic Information

Formula
La2Nd2Th
Alex-ID
agm003398413
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
174.69
ų
Cell a
3.5868
Å
Cell b
5.4657
Å
Cell c
9.3220
Å
α angle
107.09
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Nd2Th
La
2.00 · 40.0%
Nd
2.00 · 40.0%
Th
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0822
eV/atom
Formation energy
0.0728
eV/atom
Corrected total energy
-26.4581
eV
Raw total energy
-26.4581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
7.5444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_181_spg10

Decomposition

La3Nd5 LaNd LaTh4

Computed at

2022-02-11 00:06:31.660750

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: agm003398413).

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 agm003398413
data_agm003398413
_cell_length_a     3.58683
_cell_length_b     5.46568
_cell_length_c     9.32205
_cell_angle_alpha  107.08725
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       174.68667
_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 0.00000 0.80542 0.60995 1.00000
  La2 La 0.00000 0.19458 0.39005 1.00000
  Nd1 Nd 0.50000 0.40275 0.80556 1.00000
  Nd2 Nd 0.50000 0.59725 0.19444 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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