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Dy2NiSe

Alexandria ALEX

Alex-ID: agm005755828 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Dy2NiSe
Alex-ID
agm005755828
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
178.23
ų
Cell a
4.1359
Å
Cell b
3.8948
Å
Cell c
11.2347
Å
α angle
99.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2NiSe
Dy
4.00 · 50.0%
Ni
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-1.0828
eV/atom
Corrected total energy
-45.6266
eV
Raw total energy
-45.6266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0949
eV
DOS at Fermi level
4.7399
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

Dy6NiSe5 DyNi

Computed at

2023-07-13 01:35:15.560627

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: agm005755828).

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 agm005755828
data_agm005755828
_cell_length_a     4.13589
_cell_length_b     3.89481
_cell_length_c     11.23468
_cell_angle_alpha  99.98200
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       178.23450
_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 0.75000 0.67464 0.34929 1.00000
  Dy2 Dy 0.25000 0.32536 0.65071 1.00000
  Dy3 Dy 0.75000 0.93814 0.87628 1.00000
  Dy4 Dy 0.25000 0.06186 0.12372 1.00000
  Ni1 Ni 0.25000 0.46532 0.93064 1.00000
  Ni2 Ni 0.75000 0.53468 0.06936 1.00000
  Se1 Se 0.25000 0.19328 0.38656 1.00000
  Se2 Se 0.75000 0.80672 0.61344 1.00000
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