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DyNiAs2

Alexandria ALEX

Alex-ID: agm002295415 · Space group: I4/mmm (#139)

Basic Information

Formula
DyNiAs2
Alex-ID
agm002295415
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
147.94
ų
Cell a
3.9789
Å
Cell b
3.9789
Å
Cell c
9.7587
Å
α angle
101.76
°
β angle
101.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyNiAs2
Ni
2.00 · 25.0%
As
4.00 · 50.0%
Dy
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
-0.8580
eV/atom
Corrected total energy
-46.2374
eV
Raw total energy
-46.2374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
4.1864
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_173_spg42

Decomposition

NiAs2 Ni11As8 DyAs

Computed at

2018-09-27 02:27:55

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: agm002295415).

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 agm002295415
data_agm002295415
_cell_length_a     3.97893
_cell_length_b     3.97893
_cell_length_c     9.75868
_cell_angle_alpha  101.76315
_cell_angle_beta   101.76315
_cell_angle_gamma  90.00000
_cell_volume       147.93795
_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
  Ni1 Ni 0.25000 0.75000 0.50000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  As1 As 0.32057 0.32057 0.64115 1.00000
  As2 As 0.67943 0.67943 0.35885 1.00000
  As3 As 0.00000 0.50000 0.00000 1.00000
  As4 As 0.50000 0.00000 0.00000 1.00000
  Dy1 Dy 0.12035 0.12035 0.24070 1.00000
  Dy2 Dy 0.87965 0.87965 0.75930 1.00000
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