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LiDy2Tm9

Alexandria ALEX

Alex-ID: agm101596295 · Space group: P6/mmm (#191)

Basic Information

Formula
LiDy2Tm9
Alex-ID
agm101596295
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
369.04
ų
Cell a
11.0965
Å
Cell b
11.0965
Å
Cell c
3.4585
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiDy2Tm9
Li
1.00 · 8.3%
Dy
2.00 · 16.7%
Tm
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1137
eV/atom
Formation energy
0.1062
eV/atom
Corrected total energy
-50.0904
eV
Raw total energy
-50.0904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.4261
Total magnetisation
-0.0020
μB

Additional Information

Prototype ID

AB2C9_251_spg65

Decomposition

Dy5Tm DyTm5 Li

Computed at

2025-05-19 23:40:34

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: agm101596295).

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 agm101596295
data_agm101596295
_cell_length_a     11.09650
_cell_length_b     11.09650
_cell_length_c     3.45851
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.93643
_cell_volume       369.03739
_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 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.83320 0.16680 0.00000 1.00000
  Dy2 Dy 0.16680 0.83320 0.00000 1.00000
  Tm1 Tm 0.67885 0.32115 0.50000 1.00000
  Tm2 Tm 0.50000 0.00000 0.00000 1.00000
  Tm3 Tm 0.00000 0.00000 0.00000 1.00000
  Tm4 Tm 0.67918 0.85823 0.50000 1.00000
  Tm5 Tm 0.32115 0.67885 0.50000 1.00000
  Tm6 Tm 0.85823 0.67918 0.50000 1.00000
  Tm7 Tm 0.32082 0.14177 0.50000 1.00000
  Tm8 Tm 0.00000 0.50000 0.00000 1.00000
  Tm9 Tm 0.14177 0.32082 0.50000 1.00000
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