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Li2Tb2DyIn2

Alexandria ALEX

Alex-ID: agm004553283 · Space group: R-3m (#166)

Basic Information

Formula
Li2Tb2DyIn2
Alex-ID
agm004553283
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
179.97
ų
Cell a
4.8527
Å
Cell b
4.8527
Å
Cell c
9.2586
Å
α angle
74.81
°
β angle
74.81
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Tb2DyIn2
Li
2.00 · 28.6%
Tb
2.00 · 28.6%
Dy
1.00 · 14.3%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0950
eV/atom
Formation energy
-0.2158
eV/atom
Corrected total energy
-24.7457
eV
Raw total energy
-24.7457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4267
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

Dy2In Tb2In Li2TbIn

Computed at

2022-06-22 06:01:22.159942

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: agm004553283).

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 agm004553283
data_agm004553283
_cell_length_a     4.85270
_cell_length_b     4.85270
_cell_length_c     9.25860
_cell_angle_alpha  74.80740
_cell_angle_beta   74.80740
_cell_angle_gamma  60.00000
_cell_volume       179.96552
_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
  Li1 Li 0.60531 0.60531 0.18406 1.00000
  Li2 Li 0.39469 0.39469 0.81594 1.00000
  Tb1 Tb 0.12726 0.12726 0.61823 1.00000
  Tb2 Tb 0.87274 0.87274 0.38177 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  In1 In 0.73715 0.73715 0.78857 1.00000
  In2 In 0.26285 0.26285 0.21143 1.00000
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