Navigation

HEAS Data Platform · Materials Science Database

DyZr(NiSn)2

Alexandria ALEX

Alex-ID: agm012347337 · Space group: R3m (#160)

Basic Information

Formula
DyZr(NiSn)2
Alex-ID
agm012347337
Elements
4
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
124.46
ų
Cell a
7.7734
Å
Cell b
7.7734
Å
Cell c
7.7734
Å
α angle
33.07
°
β angle
33.07
°
γ angle
33.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyZr(NiSn)2
Dy
1.00 · 16.7%
Zr
1.00 · 16.7%
Ni
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.6384
eV/atom
Corrected total energy
-36.5559
eV
Raw total energy
-36.5559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_472_spg160

Decomposition

DyNiSn ZrNiSn

Computed at

2025-04-14 12:11:36

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: agm012347337).

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 agm012347337
data_agm012347337
_cell_length_a     7.77337
_cell_length_b     7.77337
_cell_length_c     7.77337
_cell_angle_alpha  33.06846
_cell_angle_beta   33.06846
_cell_angle_gamma  33.06846
_cell_volume       124.46215
_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 0.00194 0.00194 0.00194 1.00000
  Zr1 Zr 0.49870 0.49870 0.49870 1.00000
  Ni1 Ni 0.12831 0.12831 0.12831 1.00000
  Ni2 Ni 0.62017 0.62017 0.62017 1.00000
  Sn1 Sn 0.75389 0.75389 0.75389 1.00000
  Sn2 Sn 0.24690 0.24690 0.24690 1.00000
Get direct link