Navigation

HEAS Data Platform · Materials Science Database

La4Tb6Th

Alexandria ALEX

Alex-ID: agm006090141 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
La4Tb6Th
Alex-ID
agm006090141
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
748.63
ų
Cell a
5.8790
Å
Cell b
5.6887
Å
Cell c
26.1458
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Tb6Th
La
8.00 · 36.4%
Tb
12.00 · 54.5%
Th
2.00 · 9.1%

Energy & Stability

Energy above hull
0.1393
eV/atom
Formation energy
0.1334
eV/atom
Corrected total energy
-106.9164
eV
Raw total energy
-106.9164
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
39.9069
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C6_264_spg63

Decomposition

La3Tb5 LaTb LaTh4

Computed at

2023-10-05 06:36:22

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: agm006090141).

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 agm006090141
data_agm006090141
_cell_length_a     5.87898
_cell_length_b     5.68872
_cell_length_c     26.14577
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.11263
_cell_volume       748.63371
_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 0.84549 0.69099 0.54507 1.00000
  La2 La 0.45852 0.91703 0.12335 1.00000
  La3 La 0.15451 0.30901 0.45493 1.00000
  La4 La 0.54148 0.08297 0.87665 1.00000
  La5 La 0.84549 0.69099 0.95493 1.00000
  La6 La 0.15451 0.30901 0.04507 1.00000
  La7 La 0.54148 0.08297 0.62335 1.00000
  La8 La 0.45852 0.91703 0.37665 1.00000
  Tb1 Tb 0.50000 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Tb3 Tb 0.12747 0.25494 0.31522 1.00000
  Tb4 Tb 0.87253 0.74506 0.68478 1.00000
  Tb5 Tb 0.87253 0.74506 0.81522 1.00000
  Tb6 Tb 0.12747 0.25494 0.18478 1.00000
  Tb7 Tb 0.80625 0.61250 0.39629 1.00000
  Tb8 Tb 0.19375 0.38750 0.60371 1.00000
  Tb9 Tb 0.19375 0.38750 0.89629 1.00000
  Tb10 Tb 0.80625 0.61250 0.10371 1.00000
  Tb11 Tb 0.45625 0.91250 0.25000 1.00000
  Tb12 Tb 0.54375 0.08750 0.75000 1.00000
  Th1 Th 0.79386 0.58772 0.25000 1.00000
  Th2 Th 0.20614 0.41228 0.75000 1.00000
Get direct link