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Na2DyAs3Pt4

Alexandria ALEX

Alex-ID: agm004518979 · Space group: P-4m2 (#115)

Basic Information

Formula
Na2DyAs3Pt4
Alex-ID
agm004518979
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
204.50
ų
Cell a
4.2911
Å
Cell b
4.2911
Å
Cell c
11.1060
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2DyAs3Pt4
Na
2.00 · 20.0%
Dy
1.00 · 10.0%
As
3.00 · 30.0%
Pt
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1787
eV/atom
Formation energy
-0.5513
eV/atom
Corrected total energy
-51.0551
eV
Raw total energy
-51.0551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

DyAsPt Na3(AsPt)2 DyPt3 As2Pt

Computed at

2022-06-21 09:58:28.747756

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: agm004518979).

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 agm004518979
data_agm004518979
_cell_length_a     4.29110
_cell_length_b     4.29110
_cell_length_c     11.10597
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.50067
_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
  Na1 Na 0.50000 0.00000 0.22556 1.00000
  Na2 Na 0.00000 0.50000 0.77444 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.87497 1.00000
  As3 As 0.00000 0.50000 0.12503 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.50000 0.00000 0.65771 1.00000
  Pt4 Pt 0.00000 0.50000 0.34229 1.00000
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