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Dy4Tm7Sc

Alexandria ALEX

Alex-ID: agm003668049 · Space group: C2/m (#12)

Basic Information

Formula
Dy4Tm7Sc
Alex-ID
agm003668049
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
366.67
ų
Cell a
5.2440
Å
Cell b
12.9314
Å
Cell c
6.2044
Å
α angle
94.71
°
β angle
65.00
°
γ angle
78.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Tm7Sc
Dy
4.00 · 33.3%
Tm
7.00 · 58.3%
Sc
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2214
eV/atom
Formation energy
0.2153
eV/atom
Corrected total energy
-53.4639
eV
Raw total energy
-53.4639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.9759
Total magnetisation
0.3182
μB

Additional Information

Prototype ID

AB4C7_103_spg12

Decomposition

Dy5Tm DyTm5 Sc

Computed at

2022-04-27 22:20:24.539713

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: agm003668049).

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 agm003668049
data_agm003668049
_cell_length_a     5.24401
_cell_length_b     12.93145
_cell_length_c     6.20441
_cell_angle_alpha  94.70743
_cell_angle_beta   65.00091
_cell_angle_gamma  78.30148
_cell_volume       366.66806
_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 0.74260 0.21590 0.29891 1.00000
  Dy2 Dy 0.25740 0.78410 0.70109 1.00000
  Dy3 Dy 0.59166 0.73520 0.08148 1.00000
  Dy4 Dy 0.40834 0.26480 0.91852 1.00000
  Tm1 Tm 0.83706 0.89774 0.42813 1.00000
  Tm2 Tm 0.16294 0.10226 0.57187 1.00000
  Tm3 Tm 0.96035 0.62841 0.45089 1.00000
  Tm4 Tm 0.03965 0.37159 0.54911 1.00000
  Tm5 Tm 0.32572 0.53427 0.81429 1.00000
  Tm6 Tm 0.50000 0.00000 0.00000 1.00000
  Tm7 Tm 0.67428 0.46573 0.18571 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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