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Dy3Y2Tm6Sc

Alexandria ALEX

Alex-ID: agm004629697 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Y2Tm6Sc
Alex-ID
agm004629697
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.60
ų
Cell a
6.0540
Å
Cell b
6.0540
Å
Cell c
11.5935
Å
α angle
94.99
°
β angle
94.99
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Y2Tm6Sc
Dy
3.00 · 25.0%
Y
2.00 · 16.7%
Tm
6.00 · 50.0%
Sc
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
0.0330
eV/atom
Corrected total energy
-59.5017
eV
Raw total energy
-59.5017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
17.6417
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Dy5Tm Y5Tm Sc DyTm5

Computed at

2022-06-29 05:07:59.556092

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: agm004629697).

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 agm004629697
data_agm004629697
_cell_length_a     6.05403
_cell_length_b     6.05403
_cell_length_c     11.59346
_cell_angle_alpha  94.99050
_cell_angle_beta   94.99050
_cell_angle_gamma  119.94217
_cell_volume       362.59526
_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 0.16654 0.83346 0.50000 1.00000
  Dy2 Dy 0.83346 0.16654 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.33340 0.66660 0.00000 1.00000
  Y2 Y 0.66660 0.33340 0.00000 1.00000
  Tm1 Tm 0.91796 0.58749 0.75168 1.00000
  Tm2 Tm 0.75148 0.75148 0.24851 1.00000
  Tm3 Tm 0.08204 0.41251 0.24832 1.00000
  Tm4 Tm 0.58749 0.91796 0.75168 1.00000
  Tm5 Tm 0.24852 0.24852 0.75149 1.00000
  Tm6 Tm 0.41251 0.08204 0.24832 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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