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Dy4Sc3Ti2

Alexandria ALEX

Alex-ID: agm012844872 · Space group: P-1 (#2)

Basic Information

Formula
Dy4Sc3Ti2
Alex-ID
agm012844872
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
227.73
ų
Cell a
6.0791
Å
Cell b
6.2221
Å
Cell c
6.1289
Å
α angle
96.42
°
β angle
95.24
°
γ angle
96.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Sc3Ti2
Dy
4.00 · 44.4%
Sc
3.00 · 33.3%
Ti
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1347
eV/atom
Formation energy
0.1347
eV/atom
Corrected total energy
-51.9874
eV
Raw total energy
-51.9874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
11.8520
Total magnetisation
0.5958
μB

Additional Information

Prototype ID

A2B3C4_2305_spg2

Decomposition

Dy Sc Ti

Computed at

2024-07-13 11:13:24.771553

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: agm012844872).

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 agm012844872
data_agm012844872
_cell_length_a     6.07913
_cell_length_b     6.22211
_cell_length_c     6.12889
_cell_angle_alpha  96.41656
_cell_angle_beta   95.23527
_cell_angle_gamma  96.27437
_cell_volume       227.73358
_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 0.47420 0.22583 0.88613 1.00000
  Dy2 Dy 0.52580 0.77417 0.11387 1.00000
  Dy3 Dy 0.90552 0.47177 0.23498 1.00000
  Dy4 Dy 0.09448 0.52823 0.76502 1.00000
  Sc1 Sc 0.77779 0.09284 0.52933 1.00000
  Sc2 Sc 0.22221 0.90716 0.47067 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.38631 0.34884 0.37064 1.00000
  Ti2 Ti 0.61369 0.65116 0.62936 1.00000
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