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Dy3(IN)2

Alexandria ALEX

Alex-ID: agm009841315 · Space group: C2/m (#12)

Basic Information

Formula
Dy3(IN)2
Alex-ID
agm009841315
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.40
ų
Cell a
6.0303
Å
Cell b
6.0303
Å
Cell c
9.4481
Å
α angle
82.81
°
β angle
82.81
°
γ angle
34.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(IN)2
Dy
3.00 · 42.9%
I
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1548
eV/atom
Formation energy
-1.4643
eV/atom
Corrected total energy
-43.0665
eV
Raw total energy
-43.0665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_206_spg12

Decomposition

Dy6N5 DyI3 DyN

Computed at

2024-03-31 10:01:02

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: agm009841315).

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 agm009841315
data_agm009841315
_cell_length_a     6.03031
_cell_length_b     6.03031
_cell_length_c     9.44808
_cell_angle_alpha  82.81000
_cell_angle_beta   82.81000
_cell_angle_gamma  34.80287
_cell_volume       194.40330
_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 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.76611 0.76611 0.85221 1.00000
  Dy3 Dy 0.23389 0.23389 0.14779 1.00000
  I1 I 0.88625 0.88625 0.32407 1.00000
  I2 I 0.11375 0.11375 0.67593 1.00000
  N1 N 0.63609 0.63609 0.05060 1.00000
  N2 N 0.36391 0.36391 0.94940 1.00000
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