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DyBeSiPt2

Alexandria ALEX

Alex-ID: agm005017822 · Space group: I-4m2 (#119)

Basic Information

Formula
DyBeSiPt2
Alex-ID
agm005017822
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
84.59
ų
Cell a
4.0797
Å
Cell b
4.0797
Å
Cell c
5.8439
Å
α angle
110.43
°
β angle
110.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyBeSiPt2
Dy
1.00 · 20.0%
Be
1.00 · 20.0%
Si
1.00 · 20.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0847
eV/atom
Formation energy
-0.9333
eV/atom
Corrected total energy
-30.5957
eV
Raw total energy
-30.5957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0609
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

DySiPt Dy2BeSi3Pt4 DyBe2Pt3 Be2Pt

Computed at

2022-07-03 23:06:06.744785

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: agm005017822).

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 agm005017822
data_agm005017822
_cell_length_a     4.07967
_cell_length_b     4.07967
_cell_length_c     5.84393
_cell_angle_alpha  110.42936
_cell_angle_beta   110.42936
_cell_angle_gamma  90.00000
_cell_volume       84.58811
_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 0.00000 0.00000 1.00000
  Be1 Be 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.25000 0.75000 0.50000 1.00000
  Pt1 Pt 0.63123 0.63123 0.26245 1.00000
  Pt2 Pt 0.36877 0.36877 0.73755 1.00000
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