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La5(Tb6Th)2

Alexandria ALEX

Alex-ID: agm005660047 · Space group: P-1 (#2)

Basic Information

Formula
La5(Tb6Th)2
Alex-ID
agm005660047
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
639.73
ų
Cell a
6.1833
Å
Cell b
12.9663
Å
Cell c
16.2659
Å
α angle
147.19
°
β angle
106.15
°
γ angle
86.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(Tb6Th)2
La
5.00 · 26.3%
Tb
12.00 · 63.2%
Th
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0792
eV/atom
Formation energy
0.0734
eV/atom
Corrected total energy
-93.6744
eV
Raw total energy
-93.6744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.4705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_423_spg2

Decomposition

La3Tb5 Tb2Th LaTh4

Computed at

2023-06-26 11:19:13.244317

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: agm005660047).

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 agm005660047
data_agm005660047
_cell_length_a     6.18325
_cell_length_b     12.96633
_cell_length_c     16.26589
_cell_angle_alpha  147.18923
_cell_angle_beta   106.15229
_cell_angle_gamma  86.56795
_cell_volume       639.72707
_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 0.26476 0.59956 0.63056 1.00000
  La2 La 0.35514 0.85021 0.29215 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.64486 0.14979 0.70785 1.00000
  La5 La 0.73524 0.40044 0.36944 1.00000
  Tb1 Tb 0.12204 0.05840 0.23839 1.00000
  Tb2 Tb 0.06681 0.53232 0.87396 1.00000
  Tb3 Tb 0.70879 0.68889 0.08117 1.00000
  Tb4 Tb 0.21480 0.77070 0.53502 1.00000
  Tb5 Tb 0.56385 0.62348 0.33004 1.00000
  Tb6 Tb 0.53355 0.11310 0.97742 1.00000
  Tb7 Tb 0.46645 0.88690 0.02258 1.00000
  Tb8 Tb 0.78520 0.22930 0.46498 1.00000
  Tb9 Tb 0.43615 0.37652 0.66996 1.00000
  Tb10 Tb 0.93319 0.46768 0.12604 1.00000
  Tb11 Tb 0.29121 0.31111 0.91883 1.00000
  Tb12 Tb 0.87796 0.94160 0.76161 1.00000
  Th1 Th 0.84901 0.75492 0.83933 1.00000
  Th2 Th 0.15099 0.24508 0.16067 1.00000
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