Navigation

HEAS Data Platform · Materials Science Database

Dy3Ti2Fe7

Alexandria ALEX

Alex-ID: agm024265294 · Space group: R-3m (#166)

Basic Information

Formula
Dy3Ti2Fe7
Alex-ID
agm024265294
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
191.51
ų
Cell a
8.5354
Å
Cell b
8.5354
Å
Cell c
8.5354
Å
α angle
35.93
°
β angle
35.93
°
γ angle
35.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Ti2Fe7
Dy
3.00 · 25.0%
Ti
2.00 · 16.7%
Fe
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0910
eV/atom
Formation energy
-0.0963
eV/atom
Corrected total energy
-89.9951
eV
Raw total energy
-89.9951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9125
Total magnetisation
9.4094
μB

Additional Information

Prototype ID

A2B3C7_313_spg12

Decomposition

TiFe Dy DyFe2

Computed at

2025-05-17 15:43:29

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: agm024265294).

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 agm024265294
data_agm024265294
_cell_length_a     8.53542
_cell_length_b     8.53542
_cell_length_c     8.53542
_cell_angle_alpha  35.93221
_cell_angle_beta   35.93221
_cell_angle_gamma  35.93221
_cell_volume       191.50925
_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 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.14165 0.14165 0.14165 1.00000
  Dy3 Dy 0.85835 0.85835 0.85835 1.00000
  Ti1 Ti 0.33251 0.33251 0.33251 1.00000
  Ti2 Ti 0.66749 0.66749 0.66749 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.08711 0.58137 0.58137 1.00000
  Fe3 Fe 0.58137 0.58137 0.08711 1.00000
  Fe4 Fe 0.58137 0.08711 0.58137 1.00000
  Fe5 Fe 0.91289 0.41863 0.41863 1.00000
  Fe6 Fe 0.41863 0.91289 0.41863 1.00000
  Fe7 Fe 0.41863 0.41863 0.91289 1.00000
Get direct link