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La(TbEr2)2

Alexandria ALEX

Alex-ID: agm018713482 · Space group: I4/mmm (#139)

Basic Information

Formula
La(TbEr2)2
Alex-ID
agm018713482
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
223.05
ų
Cell a
3.5556
Å
Cell b
3.5556
Å
Cell c
17.8219
Å
α angle
84.27
°
β angle
95.73
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(TbEr2)2
La
1.00 · 14.3%
Tb
2.00 · 28.6%
Er
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
0.0296
eV/atom
Corrected total energy
-32.2363
eV
Raw total energy
-32.2363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2385
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1537_spg65

Decomposition

Tb5Er4 TbEr2 LaEr2

Computed at

2025-05-19 09:37:36

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: agm018713482).

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 agm018713482
data_agm018713482
_cell_length_a     3.55557
_cell_length_b     3.55557
_cell_length_c     17.82190
_cell_angle_alpha  84.27122
_cell_angle_beta   95.72878
_cell_angle_gamma  90.01294
_cell_volume       223.05003
_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 0.92475 0.07525 0.84945 1.00000
  Tb2 Tb 0.07525 0.92475 0.15055 1.00000
  Er1 Er 0.78506 0.21494 0.56950 1.00000
  Er2 Er 0.21494 0.78506 0.43050 1.00000
  Er3 Er 0.64512 0.35488 0.29116 1.00000
  Er4 Er 0.35488 0.64512 0.70884 1.00000
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