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La12Dy6Tm

Alexandria ALEX

Alex-ID: agm006117612 · Space group: R-3 (#148)

Basic Information

Formula
La12Dy6Tm
Alex-ID
agm006117612
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
678.79
ų
Cell a
9.3225
Å
Cell b
9.3225
Å
Cell c
9.3225
Å
α angle
106.78
°
β angle
106.78
°
γ angle
106.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Dy6Tm
La
12.00 · 63.2%
Dy
6.00 · 31.6%
Tm
1.00 · 5.3%

Energy & Stability

Energy above hull
0.2270
eV/atom
Formation energy
0.2235
eV/atom
Corrected total energy
-86.9768
eV
Raw total energy
-86.9768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.2182
Total magnetisation
-0.0019
μB

Additional Information

Prototype ID

AB6C12_0_spg204

Decomposition

La5Dy LaDy4 LaTm2

Computed at

2023-08-25 21:23:04.636635

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: agm006117612).

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 agm006117612
data_agm006117612
_cell_length_a     9.32254
_cell_length_b     9.32254
_cell_length_c     9.32254
_cell_angle_alpha  106.77883
_cell_angle_beta   106.77884
_cell_angle_gamma  106.77883
_cell_volume       678.78792
_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 0.49059 0.19297 0.58713 1.00000
  La2 La 0.19297 0.58713 0.49059 1.00000
  La3 La 0.58713 0.49059 0.19297 1.00000
  La4 La 0.50941 0.80703 0.41287 1.00000
  La5 La 0.80703 0.41287 0.50941 1.00000
  La6 La 0.41287 0.50941 0.80703 1.00000
  La7 La 0.28571 0.11339 0.81594 1.00000
  La8 La 0.18406 0.71429 0.88661 1.00000
  La9 La 0.88661 0.18406 0.71429 1.00000
  La10 La 0.71429 0.88661 0.18406 1.00000
  La11 La 0.81594 0.28571 0.11339 1.00000
  La12 La 0.11339 0.81594 0.28571 1.00000
  Dy1 Dy 0.09144 0.19378 0.43636 1.00000
  Dy2 Dy 0.80622 0.56364 0.90856 1.00000
  Dy3 Dy 0.56364 0.90856 0.80622 1.00000
  Dy4 Dy 0.90856 0.80622 0.56364 1.00000
  Dy5 Dy 0.19378 0.43636 0.09144 1.00000
  Dy6 Dy 0.43636 0.09144 0.19378 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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