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La5DyTm6

Alexandria ALEX

Alex-ID: agm006117975 · Space group: C2/m (#12)

Basic Information

Formula
La5DyTm6
Alex-ID
agm006117975
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
396.10
ų
Cell a
6.1186
Å
Cell b
7.3427
Å
Cell c
9.5647
Å
α angle
67.39
°
β angle
87.10
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5DyTm6
Dy
1.00 · 8.3%
Tm
6.00 · 50.0%
La
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
0.0298
eV/atom
Corrected total energy
-55.7118
eV
Raw total energy
-55.7118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
17.7727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_84_spg12

Decomposition

La5Dy LaDy4 LaTm2

Computed at

2023-08-29 12:28:32.389578

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: agm006117975).

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 agm006117975
data_agm006117975
_cell_length_a     6.11863
_cell_length_b     7.34274
_cell_length_c     9.56468
_cell_angle_alpha  67.39215
_cell_angle_beta   87.09609
_cell_angle_gamma  89.97712
_cell_volume       396.10283
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.83130 0.58492 0.33134 1.00000
  Tm2 Tm 0.83121 0.08373 0.33129 1.00000
  Tm3 Tm 0.49988 0.75137 0.99997 1.00000
  Tm4 Tm 0.50012 0.24863 0.00003 1.00000
  Tm5 Tm 0.16879 0.91627 0.66871 1.00000
  Tm6 Tm 0.16870 0.41508 0.66866 1.00000
  La1 La 0.66903 0.16412 0.67174 1.00000
  La2 La 0.33280 0.33301 0.33403 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  La4 La 0.66720 0.66699 0.66597 1.00000
  La5 La 0.33097 0.83588 0.32826 1.00000
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