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La(TbNd)3

Alexandria ALEX

Alex-ID: agm005877303 · Space group: R-3 (#148)

Basic Information

Formula
La(TbNd)3
Alex-ID
agm005877303
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
499.84
ų
Cell a
9.0207
Å
Cell b
9.0207
Å
Cell c
9.0207
Å
α angle
58.38
°
β angle
58.38
°
γ angle
58.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(TbNd)3
La
2.00 · 14.3%
Tb
6.00 · 42.9%
Nd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2026
eV/atom
Formation energy
0.1971
eV/atom
Corrected total energy
-63.5233
eV
Raw total energy
-63.5233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7850
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_323_spg148

Decomposition

LaTb4Nd3 La3Nd5 Tb5Nd3

Computed at

2023-08-06 03:50:36.345124

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: agm005877303).

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 agm005877303
data_agm005877303
_cell_length_a     9.02073
_cell_length_b     9.02073
_cell_length_c     9.02073
_cell_angle_alpha  58.38308
_cell_angle_beta   58.38308
_cell_angle_gamma  58.38308
_cell_volume       499.83959
_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 0.34653 0.34653 0.34653 1.00000
  La2 La 0.65347 0.65347 0.65347 1.00000
  Tb1 Tb 0.71470 0.17222 0.93677 1.00000
  Tb2 Tb 0.17222 0.93677 0.71470 1.00000
  Tb3 Tb 0.93677 0.71470 0.17222 1.00000
  Tb4 Tb 0.06323 0.28530 0.82778 1.00000
  Tb5 Tb 0.82778 0.06323 0.28530 1.00000
  Tb6 Tb 0.28530 0.82778 0.06323 1.00000
  Nd1 Nd 0.72205 0.56771 0.06941 1.00000
  Nd2 Nd 0.06941 0.72205 0.56771 1.00000
  Nd3 Nd 0.56771 0.06941 0.72205 1.00000
  Nd4 Nd 0.43229 0.93059 0.27795 1.00000
  Nd5 Nd 0.93059 0.27795 0.43229 1.00000
  Nd6 Nd 0.27795 0.43229 0.93059 1.00000
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