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Dy4B3PdPt12

Alexandria ALEX

Alex-ID: agm004705136 · Space group: Im-3m (#229)

Basic Information

Formula
Dy4B3PdPt12
Alex-ID
agm004705136
Elements
4
Sites
20
Space group
Im-3m (#229)
Crystal system
cubic
Volume
354.61
ų
Cell a
7.7231
Å
Cell b
7.7231
Å
Cell c
7.7231
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4B3PdPt12
Dy
4.00 · 20.0%
B
3.00 · 15.0%
Pd
1.00 · 5.0%
Pt
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3157
eV/atom
Formation energy
-0.5884
eV/atom
Corrected total energy
-128.4643
eV
Raw total energy
-128.4643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9131
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_9_spg229

Decomposition

Dy2BPt6 BPd2 BPdPt DyBPt2

Computed at

2022-07-03 10:24:37.600022

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: agm004705136).

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 agm004705136
data_agm004705136
_cell_length_a     7.72309
_cell_length_b     7.72309
_cell_length_c     7.72309
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       354.60984
_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 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.50000 0.00000 0.00000 1.00000
  Dy4 Dy 0.00000 0.50000 0.00000 1.00000
  B1 B 0.50000 0.00000 0.50000 1.00000
  B2 B 0.50000 0.50000 0.00000 1.00000
  B3 B 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.25000 0.50000 0.75000 1.00000
  Pt2 Pt 0.71942 0.00000 0.71942 1.00000
  Pt3 Pt 0.28058 1.00000 0.28058 1.00000
  Pt4 Pt 0.75000 0.50000 0.25000 1.00000
  Pt5 Pt 0.71942 0.71942 0.00000 1.00000
  Pt6 Pt 0.28058 0.28058 1.00000 1.00000
  Pt7 Pt 0.75000 0.25000 0.50000 1.00000
  Pt8 Pt 0.25000 0.75000 0.50000 1.00000
  Pt9 Pt 0.50000 0.25000 0.75000 1.00000
  Pt10 Pt 1.00000 0.71942 0.71942 1.00000
  Pt11 Pt 0.50000 0.75000 0.25000 1.00000
  Pt12 Pt 0.00000 0.28058 0.28058 1.00000
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