Navigation

HEAS Data Platform · Materials Science Database

LaTb2Th4In

Alexandria ALEX

Alex-ID: agm012545708 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LaTb2Th4In
Alex-ID
agm012545708
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
253.28
ų
Cell a
5.9653
Å
Cell b
5.9653
Å
Cell c
7.1178
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb2Th4In
La
1.00 · 12.5%
Tb
2.00 · 25.0%
Th
4.00 · 50.0%
In
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2366
eV/atom
Formation energy
0.0957
eV/atom
Corrected total energy
-45.8854
eV
Raw total energy
-45.8854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_62_spg10

Decomposition

Tb2Th3 La4TbIn3 Tb2In Th

Computed at

2024-07-10 03:43:24.463546

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: agm012545708).

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 agm012545708
data_agm012545708
_cell_length_a     5.96528
_cell_length_b     5.96528
_cell_length_c     7.11783
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.28443
_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 0.00000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.50000 0.74543 1.00000
  Th2 Th 0.00000 0.50000 0.25457 1.00000
  Th3 Th 0.50000 0.00000 0.25457 1.00000
  Th4 Th 0.50000 0.00000 0.74543 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
Get direct link