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Dy7Tm4Sc

Alexandria ALEX

Alex-ID: agm003668050 · Space group: P-3m1 (#164)

Basic Information

Formula
Dy7Tm4Sc
Alex-ID
agm003668050
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
363.24
ų
Cell a
5.5223
Å
Cell b
5.5223
Å
Cell c
13.7537
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy7Tm4Sc
Dy
7.00 · 58.3%
Tm
4.00 · 33.3%
Sc
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0885
eV/atom
Formation energy
0.0844
eV/atom
Corrected total energy
-55.4311
eV
Raw total energy
-55.4311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.5386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_90_spg164

Decomposition

Dy5Tm DyTm5 Sc

Computed at

2022-04-27 16:02:22.002431

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: agm003668050).

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 agm003668050
data_agm003668050
_cell_length_a     5.52234
_cell_length_b     5.52234
_cell_length_c     13.75374
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       363.24400
_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
  Dy2 Dy 0.66667 0.33333 0.62092 1.00000
  Dy3 Dy 0.33333 0.66667 0.37908 1.00000
  Dy4 Dy 0.66667 0.33333 0.87299 1.00000
  Dy5 Dy 0.33333 0.66667 0.12701 1.00000
  Dy6 Dy 0.00000 0.00000 0.25187 1.00000
  Dy7 Dy 0.00000 0.00000 0.74813 1.00000
  Tm1 Tm 0.66667 0.33333 0.12508 1.00000
  Tm2 Tm 0.33333 0.66667 0.87492 1.00000
  Tm3 Tm 0.66667 0.33333 0.37847 1.00000
  Tm4 Tm 0.33333 0.66667 0.62153 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
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