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Dy2Ti7

Alexandria ALEX

Alex-ID: agm010049643 · Space group: P-1 (#2)

Basic Information

Formula
Dy2Ti7
Alex-ID
agm010049643
Elements
2
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
180.60
ų
Cell a
5.4364
Å
Cell b
5.4133
Å
Cell c
7.5996
Å
α angle
82.38
°
β angle
81.81
°
γ angle
122.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Ti7
Dy
2.00 · 22.2%
Ti
7.00 · 77.8%

Energy & Stability

Energy above hull
0.1550
eV/atom
Formation energy
0.1550
eV/atom
Corrected total energy
-63.0770
eV
Raw total energy
-63.0770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
13.4678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_2_spg162

Decomposition

Ti Dy

Computed at

2024-04-06 15:04:58

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: agm010049643).

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 agm010049643
data_agm010049643
_cell_length_a     5.43644
_cell_length_b     5.41330
_cell_length_c     7.59958
_cell_angle_alpha  82.37761
_cell_angle_beta   81.81073
_cell_angle_gamma  122.56160
_cell_volume       180.60388
_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 0.64878 0.30288 0.06381 1.00000
  Dy2 Dy 0.35122 0.69712 0.93619 1.00000
  Ti1 Ti 0.83249 0.74817 0.66687 1.00000
  Ti2 Ti 0.16751 0.25183 0.33313 1.00000
  Ti3 Ti 0.02999 0.34597 0.66248 1.00000
  Ti4 Ti 0.97001 0.65403 0.33752 1.00000
  Ti5 Ti 0.00000 0.00000 0.00000 1.00000
  Ti6 Ti 0.55744 0.82242 0.39373 1.00000
  Ti7 Ti 0.44256 0.17758 0.60627 1.00000
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