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DyGa3Pt2

Alexandria ALEX

Alex-ID: agm005669577 · Space group: C2/m (#12)

Basic Information

Formula
DyGa3Pt2
Alex-ID
agm005669577
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
331.45
ų
Cell a
4.0847
Å
Cell b
8.6507
Å
Cell c
9.9904
Å
α angle
104.50
°
β angle
90.00
°
γ angle
103.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyGa3Pt2
Dy
3.00 · 16.7%
Ga
9.00 · 50.0%
Pt
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-0.8102
eV/atom
Corrected total energy
-92.1872
eV
Raw total energy
-92.1872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0235
eV
DOS at Fermi level
7.5081
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_326_spg12

Decomposition

Dy(Ga2Pt)2 Dy4Ga20Pt11 Dy4Ga6Pt7

Computed at

2023-08-18 00:53:25.371231

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: agm005669577).

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 agm005669577
data_agm005669577
_cell_length_a     4.08469
_cell_length_b     8.65073
_cell_length_c     9.99041
_cell_angle_alpha  104.50215
_cell_angle_beta   90.00000
_cell_angle_gamma  103.65585
_cell_volume       331.45125
_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 0.15361 0.30723 0.70473 1.00000
  Dy2 Dy 0.84639 0.69277 0.29527 1.00000
  Dy3 Dy 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.04477 0.08955 0.36120 1.00000
  Ga2 Ga 0.95523 0.91045 0.63880 1.00000
  Ga3 Ga 0.22022 0.44044 0.37974 1.00000
  Ga4 Ga 0.77978 0.55956 0.62026 1.00000
  Ga5 Ga 0.63135 0.26269 0.19021 1.00000
  Ga6 Ga 0.36865 0.73731 0.80979 1.00000
  Ga7 Ga 0.50000 0.00000 0.50000 1.00000
  Ga8 Ga 0.34347 0.68694 0.05537 1.00000
  Ga9 Ga 0.65653 0.31306 0.94463 1.00000
  Pt1 Pt 0.20507 0.41014 0.11378 1.00000
  Pt2 Pt 0.79493 0.58986 0.88622 1.00000
  Pt3 Pt 0.48218 0.96436 0.22079 1.00000
  Pt4 Pt 0.51782 0.03564 0.77921 1.00000
  Pt5 Pt 0.35776 0.71552 0.54792 1.00000
  Pt6 Pt 0.64224 0.28448 0.45208 1.00000
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