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LaTb6Th

Alexandria ALEX

Alex-ID: agm005779113 · Space group: P-1 (#2)

Basic Information

Formula
LaTb6Th
Alex-ID
agm005779113
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
263.63
ų
Cell a
6.7717
Å
Cell b
6.5869
Å
Cell c
7.0665
Å
α angle
77.60
°
β angle
59.72
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb6Th
La
1.00 · 12.5%
Tb
6.00 · 75.0%
Th
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2243
eV/atom
Formation energy
0.2195
eV/atom
Corrected total energy
-38.3876
eV
Raw total energy
-38.3875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5751
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_724_spg2

Decomposition

LaTb7 La3Tb5 Tb2Th

Computed at

2023-07-24 22:45:17.813873

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: agm005779113).

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 agm005779113
data_agm005779113
_cell_length_a     6.77169
_cell_length_b     6.58688
_cell_length_c     7.06650
_cell_angle_alpha  77.59830
_cell_angle_beta   59.71860
_cell_angle_gamma  90.01259
_cell_volume       263.63009
_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 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.09321 0.76584 0.48276 1.00000
  Tb2 Tb 0.56639 0.72504 0.52853 1.00000
  Tb3 Tb 0.43361 0.27496 0.47147 1.00000
  Tb4 Tb 0.90679 0.23416 0.51724 1.00000
  Tb5 Tb 0.54264 0.74525 0.99848 1.00000
  Tb6 Tb 0.45736 0.25475 0.00152 1.00000
  Th1 Th 0.00000 0.50000 0.00000 1.00000
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