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La4Nd3Th2

Alexandria ALEX

Alex-ID: agm005652520 · Space group: C2/m (#12)

Basic Information

Formula
La4Nd3Th2
Alex-ID
agm005652520
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.01
ų
Cell a
5.9633
Å
Cell b
10.4117
Å
Cell c
13.2477
Å
α angle
151.30
°
β angle
90.00
°
γ angle
106.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Nd3Th2
La
4.00 · 44.4%
Nd
3.00 · 33.3%
Th
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1622
eV/atom
Formation energy
0.1525
eV/atom
Corrected total energy
-47.4995
eV
Raw total energy
-47.4995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_855_spg12

Decomposition

La2Nd LaNd LaTh4

Computed at

2023-06-27 09:04:57.968766

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: agm005652520).

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 agm005652520
data_agm005652520
_cell_length_a     5.96330
_cell_length_b     10.41167
_cell_length_c     13.24769
_cell_angle_alpha  151.30404
_cell_angle_beta   89.99992
_cell_angle_gamma  106.64123
_cell_volume       317.01082
_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 0.28113 0.56225 0.60494 1.00000
  La2 La 0.71887 0.43775 0.39506 1.00000
  La3 La 0.12556 0.25112 0.88451 1.00000
  La4 La 0.87444 0.74888 0.11549 1.00000
  Nd1 Nd 0.42518 0.85037 0.52693 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Nd3 Nd 0.57482 0.14963 0.47307 1.00000
  Th1 Th 0.27483 0.54966 0.84901 1.00000
  Th2 Th 0.72517 0.45034 0.15099 1.00000
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