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Dy5Tm3In

Alexandria ALEX

Alex-ID: agm003564571 · Space group: C2/m (#12)

Basic Information

Formula
Dy5Tm3In
Alex-ID
agm003564571
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
588.27
ų
Cell a
7.7874
Å
Cell b
7.7874
Å
Cell c
11.2258
Å
α angle
84.98
°
β angle
84.98
°
γ angle
60.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5Tm3In
Dy
10.00 · 55.6%
Tm
6.00 · 33.3%
In
2.00 · 11.1%

Energy & Stability

Energy above hull
0.5499
eV/atom
Formation energy
0.4306
eV/atom
Corrected total energy
-70.6548
eV
Raw total energy
-70.6548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
23.0585
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C5_240_spg12

Decomposition

Dy5Tm DyTm5 Dy2In

Computed at

2022-03-24 22:43:56.962272

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: agm003564571).

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 agm003564571
data_agm003564571
_cell_length_a     7.78738
_cell_length_b     7.78738
_cell_length_c     11.22579
_cell_angle_alpha  84.98165
_cell_angle_beta   84.98165
_cell_angle_gamma  60.29386
_cell_volume       588.26841
_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 0.91801 0.33905 0.24054 1.00000
  Dy2 Dy 0.33236 0.66764 0.00000 1.00000
  Dy3 Dy 0.76080 0.76080 0.03528 1.00000
  Dy4 Dy 0.49589 0.49589 0.36708 1.00000
  Dy5 Dy 0.50411 0.50411 0.63292 1.00000
  Dy6 Dy 0.23920 0.23920 0.96472 1.00000
  Dy7 Dy 0.33905 0.91801 0.24054 1.00000
  Dy8 Dy 0.66764 0.33236 0.00000 1.00000
  Dy9 Dy 0.08199 0.66095 0.75946 1.00000
  Dy10 Dy 0.66095 0.08199 0.75946 1.00000
  Tm1 Tm 0.66484 0.66484 0.78658 1.00000
  Tm2 Tm 0.73709 0.73709 0.47615 1.00000
  Tm3 Tm 0.00000 0.00000 0.00000 1.00000
  Tm4 Tm 0.00000 0.00000 0.50000 1.00000
  Tm5 Tm 0.33516 0.33516 0.21342 1.00000
  Tm6 Tm 0.26291 0.26291 0.52385 1.00000
  In1 In 0.09703 0.09703 0.74238 1.00000
  In2 In 0.90297 0.90297 0.25762 1.00000
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