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La2Tb3Y2

Alexandria ALEX

Alex-ID: agm011754350 · Space group: C2/m (#12)

Basic Information

Formula
La2Tb3Y2
Alex-ID
agm011754350
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.39
ų
Cell a
8.0914
Å
Cell b
8.0914
Å
Cell c
8.8727
Å
α angle
68.42
°
β angle
111.58
°
γ angle
154.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb3Y2
La
2.00 · 28.6%
Tb
3.00 · 42.9%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
0.0227
eV/atom
Corrected total energy
-36.5190
eV
Raw total energy
-36.5190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5578
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_100_spg12

Decomposition

La3Tb5 Tb5Y LaY2

Computed at

2025-05-23 09:11:43

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: agm011754350).

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 agm011754350
data_agm011754350
_cell_length_a     8.09138
_cell_length_b     8.09138
_cell_length_c     8.87266
_cell_angle_alpha  68.42195
_cell_angle_beta   111.57805
_cell_angle_gamma  154.16964
_cell_volume       234.39390
_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 0.71372 0.28628 0.64270 1.00000
  La2 La 0.28628 0.71372 0.35730 1.00000
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Tb2 Tb 0.43053 0.56947 0.78827 1.00000
  Tb3 Tb 0.56947 0.43053 0.21173 1.00000
  Y1 Y 0.85859 0.14141 0.06952 1.00000
  Y2 Y 0.14141 0.85859 0.93048 1.00000
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