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Dy(Sc2Tc)2

Alexandria ALEX

Alex-ID: agm006072080 · Space group: P2_1/m (#11)

Basic Information

Formula
Dy(Sc2Tc)2
Alex-ID
agm006072080
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
306.36
ų
Cell a
5.9148
Å
Cell b
7.5838
Å
Cell c
7.3594
Å
α angle
111.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(Sc2Tc)2
Dy
2.00 · 14.3%
Sc
8.00 · 57.1%
Tc
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-0.1456
eV/atom
Corrected total energy
-103.3624
eV
Raw total energy
-103.3624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0261
eV
DOS at Fermi level
9.6674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2589_spg11

Decomposition

Sc3Tc Dy3Tc ScTc2

Computed at

2023-10-15 18:19:11

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: agm006072080).

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 agm006072080
data_agm006072080
_cell_length_a     5.91485
_cell_length_b     7.58375
_cell_length_c     7.35943
_cell_angle_alpha  111.87070
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       306.36026
_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 0.25000 0.84432 0.98768 1.00000
  Dy2 Dy 0.75000 0.15568 0.01232 1.00000
  Sc1 Sc 0.49974 0.41744 0.76107 1.00000
  Sc2 Sc 0.25000 0.26051 0.33245 1.00000
  Sc3 Sc 0.75000 0.73949 0.66755 1.00000
  Sc4 Sc 0.00026 0.41744 0.76107 1.00000
  Sc5 Sc 0.75000 0.02457 0.39130 1.00000
  Sc6 Sc 0.99974 0.58256 0.23893 1.00000
  Sc7 Sc 0.50026 0.58256 0.23893 1.00000
  Sc8 Sc 0.25000 0.97543 0.60870 1.00000
  Tc1 Tc 0.25000 0.24867 0.96396 1.00000
  Tc2 Tc 0.75000 0.75133 0.03604 1.00000
  Tc3 Tc 0.75000 0.38232 0.42793 1.00000
  Tc4 Tc 0.25000 0.61768 0.57207 1.00000
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