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La2(TbY)5

Alexandria ALEX

Alex-ID: agm005647782 · Space group: C2/m (#12)

Basic Information

Formula
La2(TbY)5
Alex-ID
agm005647782
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
395.81
ų
Cell a
5.0920
Å
Cell b
8.0545
Å
Cell c
10.7915
Å
α angle
72.62
°
β angle
76.35
°
γ angle
71.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2(TbY)5
La
2.00 · 16.7%
Tb
5.00 · 41.7%
Y
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
0.0276
eV/atom
Corrected total energy
-65.0003
eV
Raw total energy
-65.0003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
19.2731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Tb5Y LaY2

Computed at

2023-06-19 13:40:04.119508

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: agm005647782).

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 agm005647782
data_agm005647782
_cell_length_a     5.09198
_cell_length_b     8.05449
_cell_length_c     10.79150
_cell_angle_alpha  72.62019
_cell_angle_beta   76.35381
_cell_angle_gamma  71.57301
_cell_volume       395.80744
_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 0.91704 0.41719 0.74874 1.00000
  La2 La 0.08296 0.58281 0.25126 1.00000
  Tb1 Tb 0.83142 0.83647 0.50068 1.00000
  Tb2 Tb 0.24764 0.75421 0.75051 1.00000
  Tb3 Tb 0.75236 0.24579 0.24949 1.00000
  Tb4 Tb 0.16858 0.16353 0.49932 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.33378 0.33166 0.00079 1.00000
  Y3 Y 0.41466 0.92035 0.25033 1.00000
  Y4 Y 0.58534 0.07965 0.74967 1.00000
  Y5 Y 0.66622 0.66834 0.99921 1.00000
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