Navigation

HEAS Data Platform · Materials Science Database

La3Tb8Y

Alexandria ALEX

Alex-ID: agm006010446 · Space group: Immm (#71)

Basic Information

Formula
La3Tb8Y
Alex-ID
agm006010446
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
432.38
ų
Cell a
8.7802
Å
Cell b
8.7803
Å
Cell c
8.7802
Å
α angle
97.87
°
β angle
136.56
°
γ angle
97.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Tb8Y
La
3.00 · 25.0%
Tb
8.00 · 66.7%
Y
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2785
eV/atom
Formation energy
0.2736
eV/atom
Corrected total energy
-55.0205
eV
Raw total energy
-55.0205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
16.1139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_277_spg71

Decomposition

La3Tb5 Tb5Y LaY2

Computed at

2023-09-13 05:27:08

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: agm006010446).

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 agm006010446
data_agm006010446
_cell_length_a     8.78020
_cell_length_b     8.78026
_cell_length_c     8.78020
_cell_angle_alpha  97.86837
_cell_angle_beta   136.56042
_cell_angle_gamma  97.87434
_cell_volume       432.37806
_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 0.75389 0.25389 1.00000
  La2 La 0.50000 0.24611 0.74611 1.00000
  La3 La 1.00000 0.50000 0.50000 1.00000
  Tb1 Tb 0.49733 0.24424 0.25311 1.00000
  Tb2 Tb 0.50267 0.75578 0.74691 1.00000
  Tb3 Tb 0.00887 0.75576 0.25309 1.00000
  Tb4 Tb 0.99114 0.24422 0.74689 1.00000
  Tb5 Tb 0.17096 0.42017 0.24917 1.00000
  Tb6 Tb 0.82904 0.07821 0.24921 1.00000
  Tb7 Tb 0.82900 0.57983 0.75079 1.00000
  Tb8 Tb 0.17100 0.92179 0.75083 1.00000
  Y1 Y 1.00000 0.00000 1.00000 1.00000
Get direct link