Navigation

HEAS Data Platform · Materials Science Database

Dy2Al5Ni2Rh

Alexandria ALEX

Alex-ID: agm005140522 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Dy2Al5Ni2Rh
Alex-ID
agm005140522
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
336.56
ų
Cell a
3.9976
Å
Cell b
9.1756
Å
Cell c
9.1756
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Al5Ni2Rh
Dy
4.00 · 20.0%
Al
10.00 · 50.0%
Ni
4.00 · 20.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1474
eV/atom
Formation energy
-0.5883
eV/atom
Corrected total energy
-105.4756
eV
Raw total energy
-105.4756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7508
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

DyAl2Ni Dy2(Al3Rh)3 DyAl3Ni2 DyAlRh

Computed at

2022-07-14 11:44:23.016295

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: agm005140522).

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 agm005140522
data_agm005140522
_cell_length_a     3.99756
_cell_length_b     9.17563
_cell_length_c     9.17563
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       336.56365
_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 0.68154 0.18154 1.00000
  Dy2 Dy 0.00000 0.31846 0.81846 1.00000
  Dy3 Dy 0.00000 0.18154 0.31846 1.00000
  Dy4 Dy 0.00000 0.81846 0.68154 1.00000
  Al1 Al 0.50000 0.20414 0.05873 1.00000
  Al2 Al 0.50000 0.79586 0.94127 1.00000
  Al3 Al 0.50000 0.05873 0.79586 1.00000
  Al4 Al 0.50000 0.70414 0.44127 1.00000
  Al5 Al 0.50000 0.94127 0.20414 1.00000
  Al6 Al 0.50000 0.29586 0.55873 1.00000
  Al7 Al 0.50000 0.55873 0.70414 1.00000
  Al8 Al 0.50000 0.44127 0.29586 1.00000
  Al9 Al 0.50000 0.50000 0.00000 1.00000
  Al10 Al 0.50000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.11244 0.61244 1.00000
  Ni2 Ni 0.00000 0.88756 0.38756 1.00000
  Ni3 Ni 0.00000 0.61244 0.88756 1.00000
  Ni4 Ni 0.00000 0.38756 0.11244 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
Get direct link