Navigation

HEAS Data Platform · Materials Science Database

La2Tb5Y2

Alexandria ALEX

Alex-ID: agm009258306 · Space group: C2/m (#12)

Basic Information

Formula
La2Tb5Y2
Alex-ID
agm009258306
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.23
ų
Cell a
8.0651
Å
Cell b
8.0651
Å
Cell c
10.8500
Å
α angle
77.12
°
β angle
77.12
°
γ angle
25.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb5Y2
La
2.00 · 22.2%
Tb
5.00 · 55.6%
Y
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
0.0217
eV/atom
Corrected total energy
-45.7469
eV
Raw total energy
-45.7469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_984_spg2

Decomposition

La3Tb5 Tb5Y LaY2

Computed at

2024-05-15 22:45:53.996141

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: agm009258306).

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 agm009258306
data_agm009258306
_cell_length_a     8.06509
_cell_length_b     8.06509
_cell_length_c     10.85004
_cell_angle_alpha  77.11736
_cell_angle_beta   77.11736
_cell_angle_gamma  25.81899
_cell_volume       299.22564
_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 0.99914 0.99914 0.16840 1.00000
  La2 La 0.00086 0.00086 0.83160 1.00000
  Tb1 Tb 0.66807 0.66807 0.60781 1.00000
  Tb2 Tb 0.33193 0.33193 0.39219 1.00000
  Tb3 Tb 0.66856 0.66856 0.94441 1.00000
  Tb4 Tb 0.33144 0.33144 0.05559 1.00000
  Tb5 Tb 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.66825 0.66825 0.27945 1.00000
  Y2 Y 0.33175 0.33175 0.72055 1.00000
Get direct link