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Ba2DyAs3Pt7

Alexandria ALEX

Alex-ID: agm020032697 · Space group: I-4m2 (#119)

Basic Information

Formula
Ba2DyAs3Pt7
Alex-ID
agm020032697
Elements
4
Sites
13
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
270.80
ų
Cell a
14.6519
Å
Cell b
14.6519
Å
Cell c
14.6519
Å
α angle
162.94
°
β angle
162.94
°
γ angle
24.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2DyAs3Pt7
Ba
2.00 · 15.4%
Dy
1.00 · 7.7%
As
3.00 · 23.1%
Pt
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-0.8432
eV/atom
Corrected total energy
-75.9755
eV
Raw total energy
-75.9755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
6.9199
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D7_19_spg119

Decomposition

BaDyAs2Pt5 BaAsPt BaPt5 Ba(As3Pt2)2

Computed at

2024-09-25 13:48:32.798791

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: agm020032697).

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 agm020032697
data_agm020032697
_cell_length_a     14.65193
_cell_length_b     14.65193
_cell_length_c     14.65193
_cell_angle_alpha  162.93512
_cell_angle_beta   162.93512
_cell_angle_gamma  24.22431
_cell_volume       270.80458
_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
  Ba1 Ba 0.58552 0.08552 0.50000 1.00000
  Ba2 Ba 0.91448 0.41448 0.50000 1.00000
  Dy1 Dy 0.75000 0.25000 0.50000 1.00000
  As1 As 0.36598 0.86598 0.50000 1.00000
  As2 As 0.13402 0.63402 0.50000 1.00000
  As3 As 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.31787 0.31787 0.00000 1.00000
  Pt2 Pt 0.81892 0.81892 0.00000 1.00000
  Pt3 Pt 0.18108 0.18108 0.00000 1.00000
  Pt4 Pt 0.68213 0.68213 0.00000 1.00000
  Pt5 Pt 0.45598 0.95598 0.50000 1.00000
  Pt6 Pt 0.04402 0.54402 0.50000 1.00000
  Pt7 Pt 0.25000 0.75000 0.50000 1.00000
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