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LaTb7Th3

Alexandria ALEX

Alex-ID: agm005964518 · Space group: P-1 (#2)

Basic Information

Formula
LaTb7Th3
Alex-ID
agm005964518
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
365.74
ų
Cell a
6.7180
Å
Cell b
6.4921
Å
Cell c
8.7068
Å
α angle
82.45
°
β angle
100.99
°
γ angle
83.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb7Th3
La
1.00 · 9.1%
Tb
7.00 · 63.6%
Th
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1619
eV/atom
Formation energy
0.1542
eV/atom
Corrected total energy
-57.9244
eV
Raw total energy
-57.9244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0229
eV
DOS at Fermi level
17.8332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_251_spg2

Decomposition

La3Tb5 Tb2Th LaTh4

Computed at

2023-08-12 01:28:36.023733

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: agm005964518).

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 agm005964518
data_agm005964518
_cell_length_a     6.71800
_cell_length_b     6.49214
_cell_length_c     8.70682
_cell_angle_alpha  82.45036
_cell_angle_beta   100.98525
_cell_angle_gamma  83.42781
_cell_volume       365.73510
_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 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.22849 0.28541 0.20503 1.00000
  Tb2 Tb 0.26582 0.99244 0.57907 1.00000
  Tb3 Tb 0.71318 0.43182 0.14233 1.00000
  Tb4 Tb 0.28682 0.56818 0.85767 1.00000
  Tb5 Tb 0.00000 0.50000 0.50000 1.00000
  Tb6 Tb 0.73418 0.00756 0.42093 1.00000
  Tb7 Tb 0.77151 0.71459 0.79497 1.00000
  Th1 Th 0.05136 0.81911 0.16088 1.00000
  Th2 Th 0.50000 0.00000 0.00000 1.00000
  Th3 Th 0.94864 0.18089 0.83912 1.00000
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