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La4Tb2Y

Alexandria ALEX

Alex-ID: agm003440539 · Space group: Imma (#74)

Basic Information

Formula
La4Tb2Y
Alex-ID
agm003440539
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
495.32
ų
Cell a
6.9686
Å
Cell b
9.1272
Å
Cell c
9.1272
Å
α angle
79.18
°
β angle
67.56
°
γ angle
67.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Tb2Y
La
8.00 · 57.1%
Tb
4.00 · 28.6%
Y
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2260
eV/atom
Formation energy
0.2201
eV/atom
Corrected total energy
-67.7935
eV
Raw total energy
-67.7935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
20.0577
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_950_spg74

Decomposition

LaTb La5Tb LaY2

Computed at

2022-02-20 06:59:03.334099

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: agm003440539).

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 agm003440539
data_agm003440539
_cell_length_a     6.96864
_cell_length_b     9.12715
_cell_length_c     9.12715
_cell_angle_alpha  79.18189
_cell_angle_beta   67.55769
_cell_angle_gamma  67.55769
_cell_volume       495.32099
_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 0.15080 0.35039 0.34802 1.00000
  La2 La 0.15080 0.84802 0.85039 1.00000
  La3 La 0.22619 0.24210 0.74210 1.00000
  La4 La 0.78962 0.24210 0.74210 1.00000
  La5 La 0.21038 0.75790 0.25790 1.00000
  La6 La 0.84920 0.15198 0.14961 1.00000
  La7 La 0.77381 0.75790 0.25790 1.00000
  La8 La 0.84920 0.64961 0.65198 1.00000
  Tb1 Tb 0.28470 0.96530 0.46530 1.00000
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Tb4 Tb 0.71530 0.03470 0.53470 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
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