Navigation

HEAS Data Platform · Materials Science Database

LaTb2Th3

Alexandria ALEX

Alex-ID: agm005678933 · Space group: C2/c (#15)

Basic Information

Formula
LaTb2Th3
Alex-ID
agm005678933
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
393.81
ų
Cell a
9.5104
Å
Cell b
9.5104
Å
Cell c
6.2366
Å
α angle
89.70
°
β angle
89.70
°
γ angle
44.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb2Th3
La
2.00 · 16.7%
Tb
4.00 · 33.3%
Th
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
0.0537
eV/atom
Corrected total energy
-72.2738
eV
Raw total energy
-72.2738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
19.2607
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_845_spg15

Decomposition

La3Tb5 Tb2Th LaTh4

Computed at

2023-09-03 01:34:06.568223

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: agm005678933).

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 agm005678933
data_agm005678933
_cell_length_a     9.51036
_cell_length_b     9.51036
_cell_length_c     6.23664
_cell_angle_alpha  89.70153
_cell_angle_beta   89.70153
_cell_angle_gamma  44.27942
_cell_volume       393.81443
_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 0.13313 0.86687 0.25000 1.00000
  La2 La 0.86687 0.13313 0.75000 1.00000
  Tb1 Tb 0.04222 0.29776 0.41374 1.00000
  Tb2 Tb 0.29776 0.04222 0.91374 1.00000
  Tb3 Tb 0.70224 0.95778 0.08626 1.00000
  Tb4 Tb 0.95778 0.70224 0.58626 1.00000
  Th1 Th 0.37926 0.62074 0.75000 1.00000
  Th2 Th 0.62074 0.37926 0.25000 1.00000
  Th3 Th 0.21450 0.45396 0.07926 1.00000
  Th4 Th 0.54604 0.78550 0.42074 1.00000
  Th5 Th 0.45396 0.21450 0.57926 1.00000
  Th6 Th 0.78550 0.54604 0.92074 1.00000
Get direct link