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Dy2Be2ZnPt5

Alexandria ALEX

Alex-ID: agm005132204 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Dy2Be2ZnPt5
Alex-ID
agm005132204
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
316.37
ų
Cell a
3.5066
Å
Cell b
9.4984
Å
Cell c
9.4984
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Be2ZnPt5
Dy
4.00 · 20.0%
Be
4.00 · 20.0%
Zn
2.00 · 10.0%
Pt
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-0.9461
eV/atom
Corrected total energy
-115.6783
eV
Raw total energy
-115.6783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
7.6701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

DyZnPt2 DyBe2Pt3

Computed at

2022-07-14 15:54:05.023174

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: agm005132204).

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 agm005132204
data_agm005132204
_cell_length_a     3.50663
_cell_length_b     9.49838
_cell_length_c     9.49838
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       316.36515
_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 0.00000 0.67802 0.17802 1.00000
  Dy2 Dy 0.00000 0.32198 0.82198 1.00000
  Dy3 Dy 0.00000 0.17802 0.32198 1.00000
  Dy4 Dy 0.00000 0.82198 0.67802 1.00000
  Be1 Be 0.00000 0.11958 0.61958 1.00000
  Be2 Be 0.00000 0.88042 0.38042 1.00000
  Be3 Be 0.00000 0.61958 0.88042 1.00000
  Be4 Be 0.00000 0.38042 0.11958 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.50000 0.21289 0.06668 1.00000
  Pt2 Pt 0.50000 0.78711 0.93332 1.00000
  Pt3 Pt 0.50000 0.06668 0.78711 1.00000
  Pt4 Pt 0.50000 0.71289 0.43332 1.00000
  Pt5 Pt 0.50000 0.93332 0.21289 1.00000
  Pt6 Pt 0.50000 0.28711 0.56668 1.00000
  Pt7 Pt 0.50000 0.56668 0.71289 1.00000
  Pt8 Pt 0.50000 0.43332 0.28711 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.50000 0.00000 0.50000 1.00000
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