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La3Tb4Y5

Alexandria ALEX

Alex-ID: agm005693859 · Space group: P-1 (#2)

Basic Information

Formula
La3Tb4Y5
Alex-ID
agm005693859
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
400.11
ų
Cell a
7.2190
Å
Cell b
11.4161
Å
Cell c
13.0204
Å
α angle
151.29
°
β angle
56.55
°
γ angle
129.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Tb4Y5
La
3.00 · 25.0%
Tb
4.00 · 33.3%
Y
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
0.0240
eV/atom
Corrected total energy
-65.3394
eV
Raw total energy
-65.3394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
17.5666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

La3Tb5 Tb5Y LaY2

Computed at

2023-06-29 14:19:57.241092

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: agm005693859).

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 agm005693859
data_agm005693859
_cell_length_a     7.21903
_cell_length_b     11.41611
_cell_length_c     13.02039
_cell_angle_alpha  151.29274
_cell_angle_beta   56.54602
_cell_angle_gamma  129.07884
_cell_volume       400.10895
_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 0.58649 0.16850 0.33491 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.41351 0.83150 0.66509 1.00000
  Tb1 Tb 0.91921 0.83701 0.66969 1.00000
  Tb2 Tb 0.83436 0.66689 0.83352 1.00000
  Tb3 Tb 0.16564 0.33311 0.16648 1.00000
  Tb4 Tb 0.08079 0.16299 0.33031 1.00000
  Y1 Y 0.33274 0.66749 0.83472 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.74834 0.50228 0.00210 1.00000
  Y4 Y 0.25166 0.49772 0.99790 1.00000
  Y5 Y 0.66726 0.33251 0.16528 1.00000
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