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La(Tb2Er3)2

Alexandria ALEX

Alex-ID: agm003663601 · Space group: I-42m (#121)

Basic Information

Formula
La(Tb2Er3)2
Alex-ID
agm003663601
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
384.78
ų
Cell a
7.7674
Å
Cell b
7.7674
Å
Cell c
8.4167
Å
α angle
117.48
°
β angle
117.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Tb2Er3)2
La
1.00 · 9.1%
Tb
4.00 · 36.4%
Er
6.00 · 54.5%

Energy & Stability

Energy above hull
0.4562
eV/atom
Formation energy
0.4506
eV/atom
Corrected total energy
-45.8777
eV
Raw total energy
-45.8777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.7148
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Tb5Er4 TbEr2 LaEr2

Computed at

2022-04-26 13:04:16.296792

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: agm003663601).

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 agm003663601
data_agm003663601
_cell_length_a     7.76745
_cell_length_b     7.76745
_cell_length_c     8.41665
_cell_angle_alpha  117.47964
_cell_angle_beta   117.47964
_cell_angle_gamma  90.00000
_cell_volume       384.77940
_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 0.50000 0.50000 0.00000 1.00000
  Tb1 Tb 0.09302 0.75983 0.85285 1.00000
  Tb2 Tb 0.90698 0.90698 0.14715 1.00000
  Tb3 Tb 0.75983 0.09302 0.85285 1.00000
  Tb4 Tb 0.24017 0.24017 0.14715 1.00000
  Er1 Er 0.94536 0.42847 0.37383 1.00000
  Er2 Er 0.42847 0.94536 0.37383 1.00000
  Er3 Er 0.57153 0.57153 0.62617 1.00000
  Er4 Er 0.00000 0.50000 0.00000 1.00000
  Er5 Er 0.05464 0.05464 0.62617 1.00000
  Er6 Er 0.50000 0.00000 0.00000 1.00000
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