Navigation

HEAS Data Platform · Materials Science Database

Dy4Y3Ho

Alexandria ALEX

Alex-ID: agm045675091 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Dy4Y3Ho
Alex-ID
agm045675091
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
506.54
ų
Cell a
6.1712
Å
Cell b
7.1366
Å
Cell c
11.5013
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Y3Ho
Dy
8.00 · 50.0%
Y
6.00 · 37.5%
Ho
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
0.0064
eV/atom
Corrected total energy
-84.6627
eV
Raw total energy
-84.6627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
23.2140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1154_spg4

Decomposition

Y5Ho Dy5Ho DyY5

Computed at

2025-01-19 12:00:48

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: agm045675091).

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 agm045675091
data_agm045675091
_cell_length_a     6.17124
_cell_length_b     7.13662
_cell_length_c     11.50129
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       506.53738
_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 0.16729 0.81074 0.50000 1.00000
  Dy2 Dy 0.66664 0.56075 0.50000 1.00000
  Dy3 Dy 0.49878 0.81047 0.25052 1.00000
  Dy4 Dy 0.50122 0.31047 0.24948 1.00000
  Dy5 Dy 0.33336 0.06075 0.00000 1.00000
  Dy6 Dy 0.83271 0.31074 0.00000 1.00000
  Dy7 Dy 0.50122 0.31047 0.75052 1.00000
  Dy8 Dy 0.49878 0.81047 0.74948 1.00000
  Y1 Y 0.16845 0.31058 0.50000 1.00000
  Y2 Y 0.99977 0.06077 0.25019 1.00000
  Y3 Y 0.00023 0.56077 0.24981 1.00000
  Y4 Y 0.83155 0.81058 0.00000 1.00000
  Y5 Y 0.00023 0.56077 0.75019 1.00000
  Y6 Y 0.99977 0.06077 0.74981 1.00000
  Ho1 Ho 0.66634 0.06015 0.50000 1.00000
  Ho2 Ho 0.33366 0.56015 0.00000 1.00000
Get direct link