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La(Tb2Y)2

Alexandria ALEX

Alex-ID: agm012084886 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La(Tb2Y)2
Alex-ID
agm012084886
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
229.60
ų
Cell a
20.1205
Å
Cell b
20.1205
Å
Cell c
20.1205
Å
α angle
10.38
°
β angle
10.38
°
γ angle
10.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Tb2Y)2
La
1.00 · 14.3%
Tb
4.00 · 57.1%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
0.0196
eV/atom
Corrected total energy
-36.2459
eV
Raw total energy
-36.2459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8424
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C4_947_spg166

Decomposition

La3Tb5 Tb5Y LaY2

Computed at

2025-01-03 22:34:02

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: agm012084886).

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 agm012084886
data_agm012084886
_cell_length_a     20.12045
_cell_length_b     20.12045
_cell_length_c     20.12045
_cell_angle_alpha  10.37934
_cell_angle_beta   10.37934
_cell_angle_gamma  10.37934
_cell_volume       229.59789
_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 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.61819 0.61819 0.61819 1.00000
  Tb2 Tb 0.90466 0.90466 0.90466 1.00000
  Tb3 Tb 0.38181 0.38181 0.38181 1.00000
  Tb4 Tb 0.09534 0.09534 0.09534 1.00000
  Y1 Y 0.80985 0.80985 0.80985 1.00000
  Y2 Y 0.19015 0.19015 0.19015 1.00000
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