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DyTi(FeSi)2

Alexandria ALEX

Alex-ID: agm048154368 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
DyTi(FeSi)2
Alex-ID
agm048154368
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
92.32
ų
Cell a
4.0238
Å
Cell b
4.0238
Å
Cell c
6.5842
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTi(FeSi)2
Dy
1.00 · 16.7%
Ti
1.00 · 16.7%
Fe
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.7311
eV/atom
Corrected total energy
-44.6570
eV
Raw total energy
-44.6570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

DySi TiFe2Si

Computed at

2024-09-25 03:53:54.059370

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: agm048154368).

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 agm048154368
data_agm048154368
_cell_length_a     4.02380
_cell_length_b     4.02380
_cell_length_c     6.58420
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       92.32213
_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 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.66667 0.33333 0.13536 1.00000
  Fe2 Fe 0.33333 0.66667 0.86464 1.00000
  Si1 Si 0.66667 0.33333 0.77889 1.00000
  Si2 Si 0.33333 0.66667 0.22111 1.00000
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