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La2Tb3Dy6Er

Alexandria ALEX

Alex-ID: agm017336430 · Space group: P-31m (#162)

Basic Information

Formula
La2Tb3Dy6Er
Alex-ID
agm017336430
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
387.42
ų
Cell a
6.2214
Å
Cell b
6.2214
Å
Cell c
11.5576
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb3Dy6Er
La
2.00 · 16.7%
Tb
3.00 · 25.0%
Dy
6.00 · 50.0%
Er
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
0.0017
eV/atom
Corrected total energy
-55.9167
eV
Raw total energy
-55.9167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
15.0149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_387_spg12

Decomposition

La3Tb5 LaDy4 Tb5Dy LaEr2

Computed at

2025-02-27 06:24:12

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: agm017336430).

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 agm017336430
data_agm017336430
_cell_length_a     6.22142
_cell_length_b     6.22142
_cell_length_c     11.55759
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       387.41545
_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 0.33333 0.66667 0.00000 1.00000
  La2 La 0.66667 0.33333 0.00000 1.00000
  Tb1 Tb 0.66667 0.33333 0.50000 1.00000
  Tb2 Tb 0.33333 0.66667 0.50000 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.33140 0.00000 0.25273 1.00000
  Dy2 Dy 0.33140 0.33140 0.74727 1.00000
  Dy3 Dy 0.66860 0.00000 0.74727 1.00000
  Dy4 Dy 0.00000 0.33140 0.25273 1.00000
  Dy5 Dy 0.66860 0.66860 0.25273 1.00000
  Dy6 Dy 0.00000 0.66860 0.74727 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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