Navigation

HEAS Data Platform · Materials Science Database

Dy2Be4Pt5

Alexandria ALEX

Alex-ID: agm005665907 · Space group: Fmmm (#69)

Basic Information

Formula
Dy2Be4Pt5
Alex-ID
agm005665907
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
173.48
ų
Cell a
5.4982
Å
Cell b
5.3950
Å
Cell c
7.3320
Å
α angle
78.99
°
β angle
67.98
°
γ angle
59.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Be4Pt5
Dy
2.00 · 18.2%
Be
4.00 · 36.4%
Pt
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-0.8923
eV/atom
Corrected total energy
-64.3679
eV
Raw total energy
-64.3679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
3.4153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_20_spg69

Decomposition

Dy(BePt)2 DyBe2Pt3

Computed at

2023-06-21 09:57:57.873093

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: agm005665907).

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 agm005665907
data_agm005665907
_cell_length_a     5.49823
_cell_length_b     5.39499
_cell_length_c     7.33200
_cell_angle_alpha  78.98527
_cell_angle_beta   67.97892
_cell_angle_gamma  59.36493
_cell_volume       173.48140
_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 0.86948 0.00000 0.26104 1.00000
  Dy2 Dy 0.13052 0.00000 0.73896 1.00000
  Be1 Be 0.46872 0.32110 0.74147 1.00000
  Be2 Be 0.53128 0.67890 0.25853 1.00000
  Be3 Be 0.21019 0.32110 0.25853 1.00000
  Be4 Be 0.78981 0.67890 0.74147 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.50000 0.50000 0.00000 1.00000
  Pt4 Pt 0.25000 0.50000 0.50000 1.00000
  Pt5 Pt 0.75000 0.50000 0.50000 1.00000
Get direct link