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La(Tb3Th2)2

Alexandria ALEX

Alex-ID: agm006090147 · Space group: Immm (#71)

Basic Information

Formula
La(Tb3Th2)2
Alex-ID
agm006090147
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
365.92
ų
Cell a
3.4569
Å
Cell b
5.9054
Å
Cell c
18.2482
Å
α angle
99.31
°
β angle
95.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Tb3Th2)2
La
1.00 · 9.1%
Tb
6.00 · 54.5%
Th
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1854
eV/atom
Formation energy
0.1764
eV/atom
Corrected total energy
-60.4702
eV
Raw total energy
-60.4702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7419
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_330_spg71

Decomposition

La3Tb5 Tb2Th LaTh4

Computed at

2023-10-17 09:55:55

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: agm006090147).

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 agm006090147
data_agm006090147
_cell_length_a     3.45691
_cell_length_b     5.90538
_cell_length_c     18.24821
_cell_angle_alpha  99.31180
_cell_angle_beta   95.43516
_cell_angle_gamma  90.00000
_cell_volume       365.91892
_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 0.76737 0.26737 0.53473 1.00000
  Tb2 Tb 0.86826 0.36826 0.73652 1.00000
  Tb3 Tb 0.13174 0.63174 0.26348 1.00000
  Tb4 Tb 0.59729 0.09729 0.19458 1.00000
  Tb5 Tb 0.40271 0.90271 0.80542 1.00000
  Tb6 Tb 0.23263 0.73263 0.46527 1.00000
  Th1 Th 0.45527 0.45527 0.91054 1.00000
  Th2 Th 0.18283 0.18283 0.36566 1.00000
  Th3 Th 0.81717 0.81717 0.63434 1.00000
  Th4 Th 0.54473 0.54473 0.08946 1.00000
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