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La4TbY4

Alexandria ALEX

Alex-ID: agm003596480 · Space group: I4/mmm (#139)

Basic Information

Formula
La4TbY4
Alex-ID
agm003596480
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
310.14
ų
Cell a
5.1980
Å
Cell b
8.1499
Å
Cell c
8.1499
Å
α angle
84.16
°
β angle
71.40
°
γ angle
71.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4TbY4
La
4.00 · 44.4%
Tb
1.00 · 11.1%
Y
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
0.0274
eV/atom
Corrected total energy
-49.9477
eV
Raw total energy
-49.9477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7059
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C4_201_spg139

Decomposition

LaTb La5Tb LaY2

Computed at

2022-04-06 01:57:30.371870

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: agm003596480).

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 agm003596480
data_agm003596480
_cell_length_a     5.19803
_cell_length_b     8.14986
_cell_length_c     8.14986
_cell_angle_alpha  84.16297
_cell_angle_beta   71.40338
_cell_angle_gamma  71.40338
_cell_volume       310.14200
_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 0.66745 0.33257 0.33253 1.00000
  La2 La 0.33255 0.66743 0.66747 1.00000
  La3 La 0.99998 0.66747 0.33257 1.00000
  La4 La 0.00002 0.33253 0.66743 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.66425 0.67151 0.99999 1.00000
  Y2 Y 0.33575 0.32849 0.00001 1.00000
  Y3 Y 0.66424 0.00001 0.67151 1.00000
  Y4 Y 0.33576 0.99999 0.32849 1.00000
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