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DyNiI

Alexandria ALEX

Alex-ID: agm003598239 · Space group: Cmcm (#63)

Basic Information

Formula
DyNiI
Alex-ID
agm003598239
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
161.51
ų
Cell a
4.1110
Å
Cell b
3.7977
Å
Cell c
10.5220
Å
α angle
100.52
°
β angle
89.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyNiI
Dy
2.00 · 33.3%
Ni
2.00 · 33.3%
I
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0965
eV/atom
Formation energy
-0.7885
eV/atom
Corrected total energy
-28.6063
eV
Raw total energy
-28.6063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
2.4995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_56_spg63

Decomposition

DyNiI

Computed at

2022-03-09 07:06:10.145614

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: agm003598239).

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 agm003598239
data_agm003598239
_cell_length_a     4.11098
_cell_length_b     3.79770
_cell_length_c     10.52195
_cell_angle_alpha  100.51512
_cell_angle_beta   89.83399
_cell_angle_gamma  89.99795
_cell_volume       161.51204
_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 0.63505 0.60476 0.05504 1.00000
  Dy2 Dy 0.13757 0.46054 0.76983 1.00000
  Ni1 Ni 0.13576 0.06390 0.97369 1.00000
  Ni2 Ni 0.63689 0.00113 0.85120 1.00000
  I1 I 0.63920 0.87032 0.59182 1.00000
  I2 I 0.13330 0.19399 0.23305 1.00000
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