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Dy7TmSc4

Alexandria ALEX

Alex-ID: agm003668052 · Space group: C2/m (#12)

Basic Information

Formula
Dy7TmSc4
Alex-ID
agm003668052
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.81
ų
Cell a
5.7308
Å
Cell b
9.0183
Å
Cell c
8.2378
Å
α angle
65.57
°
β angle
69.64
°
γ angle
71.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy7TmSc4
Dy
7.00 · 58.3%
Tm
1.00 · 8.3%
Sc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2555
eV/atom
Formation energy
0.2540
eV/atom
Corrected total energy
-58.9760
eV
Raw total energy
-58.9760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
20.0438
Total magnetisation
0.4460
μB

Additional Information

Prototype ID

AB4C7_86_spg12

Decomposition

Dy5Tm Dy Sc

Computed at

2022-04-20 14:08:01.217113

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: agm003668052).

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 agm003668052
data_agm003668052
_cell_length_a     5.73081
_cell_length_b     9.01834
_cell_length_c     8.23779
_cell_angle_alpha  65.57078
_cell_angle_beta   69.64495
_cell_angle_gamma  71.47423
_cell_volume       355.80771
_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 0.79234 0.88194 0.53337 1.00000
  Dy2 Dy 0.20766 0.11806 0.46663 1.00000
  Dy3 Dy 0.08765 0.55533 0.26936 1.00000
  Dy4 Dy 0.91235 0.44467 0.73064 1.00000
  Dy5 Dy 0.24157 0.72356 0.79330 1.00000
  Dy6 Dy 0.50000 0.00000 0.00000 1.00000
  Dy7 Dy 0.75843 0.27644 0.20670 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.55448 0.29759 0.59345 1.00000
  Sc2 Sc 0.44552 0.70241 0.40655 1.00000
  Sc3 Sc 0.66741 0.65268 0.01250 1.00000
  Sc4 Sc 0.33259 0.34732 0.98750 1.00000
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