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La2Tb6Nd3Th

Alexandria ALEX

Alex-ID: agm021631907 · Space group: P-31m (#162)

Basic Information

Formula
La2Tb6Nd3Th
Alex-ID
agm021631907
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
401.42
ų
Cell a
6.3170
Å
Cell b
6.3170
Å
Cell c
11.6159
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb6Nd3Th
La
2.00 · 16.7%
Tb
6.00 · 50.0%
Nd
3.00 · 25.0%
Th
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
0.0046
eV/atom
Corrected total energy
-59.3336
eV
Raw total energy
-59.3336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_271_spg12

Decomposition

LaTb4Nd3 Tb2Th La3Tb4Nd LaTh4

Computed at

2025-02-27 10:03:19

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: agm021631907).

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 agm021631907
data_agm021631907
_cell_length_a     6.31696
_cell_length_b     6.31696
_cell_length_c     11.61586
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       401.41948
_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 0.33333 0.66667 0.00000 1.00000
  La2 La 0.66667 0.33333 0.00000 1.00000
  Tb1 Tb 0.32792 0.00000 0.24808 1.00000
  Tb2 Tb 0.32792 0.32792 0.75192 1.00000
  Tb3 Tb 0.67208 0.00000 0.75192 1.00000
  Tb4 Tb 0.00000 0.32792 0.24808 1.00000
  Tb5 Tb 0.67208 0.67208 0.24808 1.00000
  Tb6 Tb 0.00000 0.67208 0.75192 1.00000
  Nd1 Nd 0.66667 0.33333 0.50000 1.00000
  Nd2 Nd 0.33333 0.66667 0.50000 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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