Navigation

HEAS Data Platform · Materials Science Database

Dy3YPt2

Alexandria ALEX

Alex-ID: agm005603370 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Dy3YPt2
Alex-ID
agm005603370
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
301.43
ų
Cell a
4.7724
Å
Cell b
7.1722
Å
Cell c
8.8061
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3YPt2
Dy
6.00 · 50.0%
Y
2.00 · 16.7%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-0.9352
eV/atom
Corrected total energy
-76.1231
eV
Raw total energy
-76.1231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
12.2255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

DyYPt Dy2Pt

Computed at

2023-08-25 09:26:01.247589

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: agm005603370).

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 agm005603370
data_agm005603370
_cell_length_a     4.77242
_cell_length_b     7.17224
_cell_length_c     8.80614
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       301.42519
_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 0.49071 0.91672 1.00000
  Dy2 Dy 0.00000 0.99071 0.08328 1.00000
  Dy3 Dy 0.50000 0.64398 0.16874 1.00000
  Dy4 Dy 0.50000 0.14398 0.83126 1.00000
  Dy5 Dy 0.00000 0.35594 0.33049 1.00000
  Dy6 Dy 0.00000 0.85594 0.66951 1.00000
  Y1 Y 0.50000 0.50937 0.58172 1.00000
  Y2 Y 0.50000 0.00937 0.41828 1.00000
  Pt1 Pt 0.50000 0.74267 0.84372 1.00000
  Pt2 Pt 0.50000 0.24267 0.15628 1.00000
  Pt3 Pt 0.00000 0.25733 0.65726 1.00000
  Pt4 Pt 0.00000 0.75733 0.34274 1.00000
Get direct link