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La6Tb5Nd

Alexandria ALEX

Alex-ID: agm006117640 · Space group: Immm (#71)

Basic Information

Formula
La6Tb5Nd
Alex-ID
agm006117640
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
416.96
ų
Cell a
5.2396
Å
Cell b
9.7116
Å
Cell c
9.7116
Å
α angle
108.14
°
β angle
105.66
°
γ angle
105.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Tb5Nd
Nd
1.00 · 8.3%
Tb
5.00 · 41.7%
La
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
0.0214
eV/atom
Corrected total energy
-57.2417
eV
Raw total energy
-57.2417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
18.6766
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

LaTb La3Tb4Nd La5Nd

Computed at

2023-08-30 00:15:31.672343

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: agm006117640).

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 agm006117640
data_agm006117640
_cell_length_a     5.23961
_cell_length_b     9.71161
_cell_length_c     9.71161
_cell_angle_alpha  108.14085
_cell_angle_beta   105.66199
_cell_angle_gamma  105.66197
_cell_volume       416.96163
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.50000 0.16728 0.83273 1.00000
  Tb2 Tb 0.00000 0.33318 0.66682 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Tb4 Tb 1.00000 0.66682 0.33318 1.00000
  Tb5 Tb 0.50000 0.83272 0.16727 1.00000
  La1 La 0.25062 0.08378 0.41794 1.00000
  La2 La 0.74938 0.58206 0.91622 1.00000
  La3 La 0.75210 0.25188 0.25188 1.00000
  La4 La 0.24790 0.74812 0.74812 1.00000
  La5 La 0.25062 0.41794 0.08378 1.00000
  La6 La 0.74938 0.91622 0.58206 1.00000
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