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Dy2Hf3Pt4

Alexandria ALEX

Alex-ID: agm005678082 · Space group: P2_1/c (#14)

Basic Information

Formula
Dy2Hf3Pt4
Alex-ID
agm005678082
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
380.16
ų
Cell a
7.8432
Å
Cell b
7.1314
Å
Cell c
7.2692
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Hf3Pt4
Dy
4.00 · 22.2%
Hf
6.00 · 33.3%
Pt
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
-1.0647
eV/atom
Corrected total energy
-146.0045
eV
Raw total energy
-146.0045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
17.3077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

Hf2Pt HfPt DyPt

Computed at

2023-06-27 00:31:29.157204

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: agm005678082).

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 agm005678082
data_agm005678082
_cell_length_a     7.84319
_cell_length_b     7.13137
_cell_length_c     7.26919
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.77126
_cell_volume       380.15907
_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 0.58497 0.19494 0.32915 1.00000
  Dy2 Dy 0.91503 0.80506 0.82915 1.00000
  Dy3 Dy 0.41503 0.80506 0.67085 1.00000
  Dy4 Dy 0.08497 0.19494 0.17085 1.00000
  Hf1 Hf 0.00000 0.50000 0.50000 1.00000
  Hf2 Hf 0.50000 0.50000 0.00000 1.00000
  Hf3 Hf 0.75160 0.24880 0.84987 1.00000
  Hf4 Hf 0.74840 0.75120 0.34987 1.00000
  Hf5 Hf 0.24840 0.75120 0.15013 1.00000
  Hf6 Hf 0.25160 0.24880 0.65013 1.00000
  Pt1 Pt 0.87582 0.09841 0.55259 1.00000
  Pt2 Pt 0.62418 0.90159 0.05259 1.00000
  Pt3 Pt 0.12418 0.90159 0.44741 1.00000
  Pt4 Pt 0.37582 0.09841 0.94741 1.00000
  Pt5 Pt 0.87994 0.51196 0.14272 1.00000
  Pt6 Pt 0.62006 0.48804 0.64272 1.00000
  Pt7 Pt 0.12006 0.48804 0.85728 1.00000
  Pt8 Pt 0.37994 0.51196 0.35728 1.00000
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