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La6Tb8Nd

Alexandria ALEX

Alex-ID: agm006009166 · Space group: R-3 (#148)

Basic Information

Formula
La6Tb8Nd
Alex-ID
agm006009166
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
518.74
ų
Cell a
8.8612
Å
Cell b
8.8612
Å
Cell c
8.8612
Å
α angle
62.44
°
β angle
62.44
°
γ angle
62.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Tb8Nd
La
6.00 · 40.0%
Tb
8.00 · 53.3%
Nd
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1204
eV/atom
Formation energy
0.1149
eV/atom
Corrected total energy
-69.6722
eV
Raw total energy
-69.6722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.6737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_70_spg148

Decomposition

LaTb La3Tb4Nd La3Tb5

Computed at

2023-08-31 06:02:25.471420

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: agm006009166).

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 agm006009166
data_agm006009166
_cell_length_a     8.86120
_cell_length_b     8.86120
_cell_length_c     8.86120
_cell_angle_alpha  62.43782
_cell_angle_beta   62.43782
_cell_angle_gamma  62.43782
_cell_volume       518.73785
_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 0.90559 0.46592 0.76564 1.00000
  La2 La 0.23436 0.09441 0.53408 1.00000
  La3 La 0.53408 0.23436 0.09441 1.00000
  La4 La 0.46592 0.76564 0.90559 1.00000
  La5 La 0.76564 0.90559 0.46592 1.00000
  La6 La 0.09441 0.53408 0.23436 1.00000
  Tb1 Tb 0.11401 0.70619 0.76082 1.00000
  Tb2 Tb 0.23918 0.88599 0.29381 1.00000
  Tb3 Tb 0.29381 0.23918 0.88599 1.00000
  Tb4 Tb 0.57675 0.57675 0.57675 1.00000
  Tb5 Tb 0.42325 0.42325 0.42325 1.00000
  Tb6 Tb 0.70619 0.76082 0.11401 1.00000
  Tb7 Tb 0.76082 0.11401 0.70619 1.00000
  Tb8 Tb 0.88599 0.29381 0.23918 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
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