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Ca3Dy2NbN6

Alexandria ALEX

Alex-ID: agm004650971 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Dy2NbN6
Alex-ID
agm004650971
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.69
ų
Cell a
5.8927
Å
Cell b
5.8927
Å
Cell c
5.9785
Å
α angle
99.48
°
β angle
99.48
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Dy2NbN6
Ca
3.00 · 25.0%
Dy
2.00 · 16.7%
Nb
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0731
eV/atom
Formation energy
-1.3906
eV/atom
Corrected total energy
-89.6855
eV
Raw total energy
-89.6855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.8209
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

CaN2 Ca2NbN3 Ca5NbN5 DyN

Computed at

2022-06-28 06:03:38.905832

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: agm004650971).

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 agm004650971
data_agm004650971
_cell_length_a     5.89272
_cell_length_b     5.89272
_cell_length_c     5.97849
_cell_angle_alpha  99.48065
_cell_angle_beta   99.48065
_cell_angle_gamma  120.02971
_cell_volume       169.68973
_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
  Ca1 Ca 0.16389 0.83611 0.50000 1.00000
  Ca2 Ca 0.83611 0.16389 0.50000 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.33331 0.66669 0.00000 1.00000
  Dy2 Dy 0.66669 0.33331 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  N1 N 0.92631 0.61900 0.77834 1.00000
  N2 N 0.76618 0.76618 0.21821 1.00000
  N3 N 0.07369 0.38100 0.22166 1.00000
  N4 N 0.61900 0.92631 0.77834 1.00000
  N5 N 0.23382 0.23382 0.78179 1.00000
  N6 N 0.38100 0.07369 0.22166 1.00000
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