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DyTi(SbPt)2

Alexandria ALEX

Alex-ID: agm012882265 · Space group: R3m (#160)

Basic Information

Formula
DyTi(SbPt)2
Alex-ID
agm012882265
Elements
4
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
134.19
ų
Cell a
4.5538
Å
Cell b
4.5538
Å
Cell c
7.9241
Å
α angle
73.27
°
β angle
106.73
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTi(SbPt)2
Dy
1.00 · 16.7%
Ti
1.00 · 16.7%
Sb
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
-0.8827
eV/atom
Corrected total energy
-38.2157
eV
Raw total energy
-38.2157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0327
eV
DOS at Fermi level
5.3870
Total magnetisation
0.9217
μB

Additional Information

Prototype ID

ABC2D2_471_spg160

Decomposition

TiPt DySbPt Sb2Pt TiSb2

Computed at

2024-12-30 05:25:28

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: agm012882265).

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 agm012882265
data_agm012882265
_cell_length_a     4.55383
_cell_length_b     4.55383
_cell_length_c     7.92408
_cell_angle_alpha  73.26745
_cell_angle_beta   106.73255
_cell_angle_gamma  120.01776
_cell_volume       134.19267
_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 0.66738 0.33262 0.00189 1.00000
  Ti1 Ti 0.16593 0.83407 0.49762 1.00000
  Sb1 Sb 0.91505 0.08495 0.74497 1.00000
  Sb2 Sb 0.42104 0.57896 0.26280 1.00000
  Pt1 Pt 0.79578 0.20422 0.38710 1.00000
  Pt2 Pt 0.28528 0.71472 0.85562 1.00000
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