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La4TbU3O14

Alexandria ALEX

Alex-ID: agm021013441 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La4TbU3O14
Alex-ID
agm021013441
Elements
4
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
346.02
ų
Cell a
7.8309
Å
Cell b
7.8309
Å
Cell c
7.8309
Å
α angle
60.84
°
β angle
60.84
°
γ angle
60.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4TbU3O14
La
4.00 · 18.2%
Tb
1.00 · 4.5%
U
3.00 · 13.6%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-3.8907
eV/atom
Corrected total energy
-213.2177
eV
Raw total energy
-203.3856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5690
Total magnetisation
5.0295
μB

Additional Information

Prototype ID

AB3C4D14_27_spg166

Decomposition

La3UO7 Tb2O3 U UO2

Computed at

2025-02-05 22:15:08

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: agm021013441).

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 agm021013441
data_agm021013441
_cell_length_a     7.83085
_cell_length_b     7.83085
_cell_length_c     7.83085
_cell_angle_alpha  60.84473
_cell_angle_beta   60.84473
_cell_angle_gamma  60.84473
_cell_volume       346.02431
_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 0.50000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  La3 La 0.50000 0.50000 0.00000 1.00000
  La4 La 0.00000 0.50000 0.50000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  U1 U 0.00000 0.50000 0.00000 1.00000
  U2 U 0.00000 0.00000 0.50000 1.00000
  U3 U 0.50000 0.00000 0.00000 1.00000
  O1 O 0.62553 0.62553 0.62553 1.00000
  O2 O 0.37447 0.37447 0.37447 1.00000
  O3 O 0.34300 0.90275 0.34300 1.00000
  O4 O 0.90519 0.35262 0.90519 1.00000
  O5 O 0.34300 0.34300 0.90275 1.00000
  O6 O 0.90519 0.90519 0.35262 1.00000
  O7 O 0.35262 0.90519 0.90519 1.00000
  O8 O 0.90275 0.34300 0.34300 1.00000
  O9 O 0.65700 0.09725 0.65700 1.00000
  O10 O 0.09481 0.64738 0.09481 1.00000
  O11 O 0.65700 0.65700 0.09725 1.00000
  O12 O 0.09481 0.09481 0.64738 1.00000
  O13 O 0.64738 0.09481 0.09481 1.00000
  O14 O 0.09725 0.65700 0.65700 1.00000
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