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DyZrPt

Alexandria ALEX

Alex-ID: agm005677242 · Space group: P-62m (#189)

Basic Information

Formula
DyZrPt
Alex-ID
agm005677242
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
413.92
ų
Cell a
7.1327
Å
Cell b
8.5344
Å
Cell c
8.5344
Å
α angle
67.04
°
β angle
65.30
°
γ angle
65.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyZrPt
Dy
6.00 · 33.3%
Zr
6.00 · 33.3%
Pt
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-0.8197
eV/atom
Corrected total energy
-130.1946
eV
Raw total energy
-130.1946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9328
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

Zr DyPt

Computed at

2023-06-18 15:18:57.969849

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: agm005677242).

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 agm005677242
data_agm005677242
_cell_length_a     7.13273
_cell_length_b     8.53444
_cell_length_c     8.53443
_cell_angle_alpha  67.03544
_cell_angle_beta   65.29922
_cell_angle_gamma  65.29923
_cell_volume       413.92364
_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 0.16563 0.04364 0.54364 1.00000
  Dy2 Dy 0.75292 0.95636 0.45636 1.00000
  Dy3 Dy 0.34067 0.74997 0.24997 1.00000
  Dy4 Dy 0.34061 0.25003 0.75003 1.00000
  Dy5 Dy 0.75280 0.45630 0.95630 1.00000
  Dy6 Dy 0.16540 0.54370 0.04370 1.00000
  Zr1 Zr 0.00807 0.00000 1.00000 1.00000
  Zr2 Zr 0.00807 0.50000 0.50000 1.00000
  Zr3 Zr 0.75364 0.37253 0.37259 1.00000
  Zr4 Zr 0.49876 0.62747 0.62741 1.00000
  Zr5 Zr 0.49876 0.12741 0.12747 1.00000
  Zr6 Zr 0.75364 0.87259 0.87253 1.00000
  Pt1 Pt 0.75286 0.24990 0.74990 1.00000
  Pt2 Pt 0.75266 0.75010 0.25010 1.00000
  Pt3 Pt 0.08719 0.16656 0.16661 1.00000
  Pt4 Pt 0.42036 0.83344 0.83339 1.00000
  Pt5 Pt 0.42036 0.33339 0.33344 1.00000
  Pt6 Pt 0.08719 0.66661 0.66656 1.00000
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