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LaTb5YTh2

Alexandria ALEX

Alex-ID: agm005176137 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
LaTb5YTh2
Alex-ID
agm005176137
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
612.02
ų
Cell a
8.9348
Å
Cell b
8.9348
Å
Cell c
9.9343
Å
α angle
116.72
°
β angle
116.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb5YTh2
La
2.00 · 11.1%
Tb
10.00 · 55.6%
Y
2.00 · 11.1%
Th
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3323
eV/atom
Formation energy
0.3237
eV/atom
Corrected total energy
-92.9664
eV
Raw total energy
-92.9664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.6480
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

Tb2Th Tb5Y La3Tb5 LaY2

Computed at

2023-01-19 19:43:27.305938

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: agm005176137).

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 agm005176137
data_agm005176137
_cell_length_a     8.93480
_cell_length_b     8.93480
_cell_length_c     9.93431
_cell_angle_alpha  116.72405
_cell_angle_beta   116.72405
_cell_angle_gamma  90.00000
_cell_volume       612.02168
_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 0.25000 0.25000 0.50000 1.00000
  La2 La 0.75000 0.75000 0.50000 1.00000
  Tb1 Tb 0.92813 0.42813 0.27143 1.00000
  Tb2 Tb 0.65671 0.15671 0.72857 1.00000
  Tb3 Tb 0.07187 0.57187 0.72857 1.00000
  Tb4 Tb 0.15671 0.07187 0.72857 1.00000
  Tb5 Tb 0.57187 0.65671 0.72857 1.00000
  Tb6 Tb 0.84329 0.92813 0.27143 1.00000
  Tb7 Tb 0.42813 0.34329 0.27143 1.00000
  Tb8 Tb 0.34329 0.84329 0.27143 1.00000
  Tb9 Tb 0.50000 0.50000 0.00000 1.00000
  Tb10 Tb 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.25000 0.75000 0.50000 1.00000
  Y2 Y 0.75000 0.25000 0.50000 1.00000
  Th1 Th 0.11891 0.38109 0.00000 1.00000
  Th2 Th 0.61891 0.11891 0.00000 1.00000
  Th3 Th 0.38109 0.88109 1.00000 1.00000
  Th4 Th 0.88109 0.61891 0.00000 1.00000
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