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Dy4TmSc7

Alexandria ALEX

Alex-ID: agm003668051 · Space group: C2/m (#12)

Basic Information

Formula
Dy4TmSc7
Alex-ID
agm003668051
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
339.21
ų
Cell a
5.5120
Å
Cell b
11.2787
Å
Cell c
6.2784
Å
α angle
87.39
°
β angle
63.96
°
γ angle
75.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4TmSc7
Dy
4.00 · 33.3%
Tm
1.00 · 8.3%
Sc
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2799
eV/atom
Formation energy
0.2786
eV/atom
Corrected total energy
-63.8642
eV
Raw total energy
-63.8642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
22.0023
Total magnetisation
0.5390
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Dy5Tm DyTm5 Sc

Computed at

2022-04-27 20:45:46.283236

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: agm003668051).

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 agm003668051
data_agm003668051
_cell_length_a     5.51200
_cell_length_b     11.27868
_cell_length_c     6.27843
_cell_angle_alpha  87.39402
_cell_angle_beta   63.96226
_cell_angle_gamma  75.85630
_cell_volume       339.21484
_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 0.64879 0.22627 0.47615 1.00000
  Dy2 Dy 0.35121 0.77373 0.52385 1.00000
  Dy3 Dy 0.69511 0.70653 0.90326 1.00000
  Dy4 Dy 0.30489 0.29347 0.09674 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.79346 0.91423 0.49885 1.00000
  Sc2 Sc 0.20654 0.08577 0.50115 1.00000
  Sc3 Sc 0.03045 0.61668 0.32241 1.00000
  Sc4 Sc 0.96955 0.38332 0.67759 1.00000
  Sc5 Sc 0.35312 0.51612 0.77764 1.00000
  Sc6 Sc 0.50000 0.00000 0.00000 1.00000
  Sc7 Sc 0.64688 0.48388 0.22236 1.00000
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