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La4Tb2Dy

Alexandria ALEX

Alex-ID: agm024354539 · Space group: C2/m (#12)

Basic Information

Formula
La4Tb2Dy
Alex-ID
agm024354539
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.98
ų
Cell a
6.3527
Å
Cell b
6.3527
Å
Cell c
8.1569
Å
α angle
83.05
°
β angle
96.95
°
γ angle
131.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Tb2Dy
La
4.00 · 57.1%
Tb
2.00 · 28.6%
Dy
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
0.0276
eV/atom
Corrected total energy
-33.3849
eV
Raw total energy
-33.3849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_190_spg87

Decomposition

LaTb La5Tb LaDy4

Computed at

2025-06-20 14:16:18

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: agm024354539).

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 agm024354539
data_agm024354539
_cell_length_a     6.35267
_cell_length_b     6.35267
_cell_length_c     8.15694
_cell_angle_alpha  83.04935
_cell_angle_beta   96.95065
_cell_angle_gamma  131.86808
_cell_volume       242.97587
_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 0.28631 0.71369 0.35769 1.00000
  La2 La 0.71369 0.28631 0.64231 1.00000
  La3 La 0.42791 0.57209 0.78847 1.00000
  La4 La 0.57209 0.42791 0.21153 1.00000
  Tb1 Tb 0.85661 0.14339 0.07175 1.00000
  Tb2 Tb 0.14339 0.85661 0.92825 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
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