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La2Tb2Nd3

Alexandria ALEX

Alex-ID: agm009652991 · Space group: C2/m (#12)

Basic Information

Formula
La2Tb2Nd3
Alex-ID
agm009652991
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
244.12
ų
Cell a
6.3370
Å
Cell b
6.3370
Å
Cell c
8.2106
Å
α angle
82.47
°
β angle
97.53
°
γ angle
131.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb2Nd3
La
2.00 · 28.6%
Tb
2.00 · 28.6%
Nd
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
0.0223
eV/atom
Corrected total energy
-33.2807
eV
Raw total energy
-33.2806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6271
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_103_spg12

Decomposition

LaTb4Nd3 LaNd

Computed at

2025-05-02 15:13:09

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: agm009652991).

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 agm009652991
data_agm009652991
_cell_length_a     6.33699
_cell_length_b     6.33699
_cell_length_c     8.21058
_cell_angle_alpha  82.47134
_cell_angle_beta   97.52866
_cell_angle_gamma  131.56832
_cell_volume       244.12340
_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 0.42934 0.57066 0.28169 1.00000
  La2 La 0.57066 0.42934 0.71831 1.00000
  Tb1 Tb 0.28530 0.71470 0.85837 1.00000
  Tb2 Tb 0.71470 0.28530 0.14163 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.14422 0.85578 0.43055 1.00000
  Nd3 Nd 0.85578 0.14422 0.56945 1.00000
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