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Dy2NF

Alexandria ALEX

Alex-ID: agm002224005 · Space group: I4_1/amd (#141)

Basic Information

Formula
Dy2NF
Alex-ID
agm002224005
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
123.11
ų
Cell a
4.9533
Å
Cell b
4.9533
Å
Cell c
6.1192
Å
α angle
113.87
°
β angle
113.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2NF
N
2.00 · 25.0%
F
2.00 · 25.0%
Dy
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3315
eV/atom
Formation energy
-2.1166
eV/atom
Corrected total energy
-54.0935
eV
Raw total energy
-54.0935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0821
eV
DOS at Fermi level
4.2101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_56_spg141

Decomposition

Dy6N5F Dy DyF3

Computed at

2018-07-04 08:53:02

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: agm002224005).

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 agm002224005
data_agm002224005
_cell_length_a     4.95335
_cell_length_b     4.95335
_cell_length_c     6.11922
_cell_angle_alpha  113.87399
_cell_angle_beta   113.87399
_cell_angle_gamma  89.99981
_cell_volume       123.11335
_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
  N1 N 0.37499 0.62501 0.75000 1.00000
  N2 N 0.62501 0.37499 0.25000 1.00000
  F1 F 0.12494 0.87506 0.25000 1.00000
  F2 F 0.87506 0.12494 0.75000 1.00000
  Dy1 Dy 0.14282 0.39283 0.28564 1.00000
  Dy2 Dy 0.39283 0.14282 0.78564 1.00000
  Dy3 Dy 0.60717 0.85718 0.21436 1.00000
  Dy4 Dy 0.85718 0.60717 0.71436 1.00000
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