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La2Tb4YEr2

Alexandria ALEX

Alex-ID: agm024061858 · Space group: C2/m (#12)

Basic Information

Formula
La2Tb4YEr2
Alex-ID
agm024061858
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.02
ų
Cell a
9.5659
Å
Cell b
9.5659
Å
Cell c
9.6160
Å
α angle
64.80
°
β angle
115.20
°
γ angle
158.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb4YEr2
La
2.00 · 22.2%
Tb
4.00 · 44.4%
Y
1.00 · 11.1%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.0006
eV/atom
Corrected total energy
-43.9788
eV
Raw total energy
-43.9788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

Tb5Er La3Tb5 LaY2 LaEr2

Computed at

2024-12-20 18:41:59

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: agm024061858).

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 agm024061858
data_agm024061858
_cell_length_a     9.56592
_cell_length_b     9.56592
_cell_length_c     9.61597
_cell_angle_alpha  64.80259
_cell_angle_beta   115.19741
_cell_angle_gamma  158.15646
_cell_volume       295.02100
_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 0.33380 0.66620 0.00375 1.00000
  La2 La 0.66620 0.33380 0.99625 1.00000
  Tb1 Tb 0.81409 0.18591 0.66318 1.00000
  Tb2 Tb 0.18591 0.81409 0.33682 1.00000
  Tb3 Tb 0.51967 0.48033 0.33776 1.00000
  Tb4 Tb 0.48033 0.51967 0.66224 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.85267 0.14733 0.33780 1.00000
  Er2 Er 0.14733 0.85267 0.66220 1.00000
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