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CsDy2(CN3)2

Alexandria ALEX

Alex-ID: agm004576129 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CsDy2(CN3)2
Alex-ID
agm004576129
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
177.74
ų
Cell a
6.0633
Å
Cell b
6.0740
Å
Cell c
6.0914
Å
α angle
110.54
°
β angle
90.00
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsDy2(CN3)2
Cs
1.00 · 9.1%
Dy
2.00 · 18.2%
C
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.4114
eV/atom
Formation energy
-0.5955
eV/atom
Corrected total energy
-82.7773
eV
Raw total energy
-82.7773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7341
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2D6_23_spg12

Decomposition

Dy2(CN2)3 CsN3 Cs2CN2 DyN

Computed at

2022-06-23 07:50:50.888850

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: agm004576129).

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 agm004576129
data_agm004576129
_cell_length_a     6.06326
_cell_length_b     6.07401
_cell_length_c     6.09144
_cell_angle_alpha  110.54152
_cell_angle_beta   90.00124
_cell_angle_gamma  60.05537
_cell_volume       177.74041
_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
  Cs1 Cs 0.50000 0.00000 0.50000 1.00000
  Dy1 Dy 0.82649 0.34701 0.79710 1.00000
  Dy2 Dy 0.17351 0.65299 0.20290 1.00000
  C1 C 0.15597 0.68801 0.75915 1.00000
  C2 C 0.84403 0.31199 0.24085 1.00000
  N1 N 0.38813 0.60183 0.82232 1.00000
  N2 N 0.99002 0.39813 0.17767 1.00000
  N3 N 0.07239 0.85519 0.64190 1.00000
  N4 N 0.00998 0.60187 0.82233 1.00000
  N5 N 0.92761 0.14481 0.35810 1.00000
  N6 N 0.61187 0.39817 0.17768 1.00000
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