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Yb2(CN2)3

Alexandria ALEX

Alex-ID: agm005278609 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Yb2(CN2)3
Alex-ID
agm005278609
Elements
3
Sites
22
Space group
R-3c (#167)
Crystal system
trigonal
Volume
361.73
ų
Cell a
10.8040
Å
Cell b
10.8040
Å
Cell c
10.8040
Å
α angle
34.54
°
β angle
34.54
°
γ angle
34.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb2(CN2)3
Yb
4.00 · 18.2%
C
6.00 · 27.3%
N
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1383
eV/atom
Formation energy
-0.7239
eV/atom
Corrected total energy
-172.8021
eV
Raw total energy
-172.8021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
37.1712
Total magnetisation
3.8818
μB

Additional Information

Prototype ID

A2B3C6_339_spg167

Decomposition

YbCN2 N2 C

Computed at

2023-05-08 22:24:12.432092

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: agm005278609).

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 agm005278609
data_agm005278609
_cell_length_a     10.80398
_cell_length_b     10.80398
_cell_length_c     10.80398
_cell_angle_alpha  34.54202
_cell_angle_beta   34.54202
_cell_angle_gamma  34.54202
_cell_volume       361.73350
_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
  Yb1 Yb 0.66405 0.66405 0.66405 1.00000
  Yb2 Yb 0.16405 0.16405 0.16405 1.00000
  Yb3 Yb 0.33595 0.33595 0.33595 1.00000
  Yb4 Yb 0.83595 0.83595 0.83595 1.00000
  C1 C 0.54705 0.25000 0.95295 1.00000
  C2 C 0.25000 0.95295 0.54705 1.00000
  C3 C 0.04705 0.45295 0.75000 1.00000
  C4 C 0.45295 0.75000 0.04705 1.00000
  C5 C 0.75000 0.04705 0.45295 1.00000
  C6 C 0.95295 0.54705 0.25000 1.00000
  N1 N 0.35500 0.96107 0.54966 1.00000
  N2 N 0.14500 0.95034 0.53893 1.00000
  N3 N 0.53893 0.14500 0.95034 1.00000
  N4 N 0.03893 0.45034 0.64500 1.00000
  N5 N 0.95034 0.53893 0.14500 1.00000
  N6 N 0.04966 0.46107 0.85500 1.00000
  N7 N 0.46107 0.85500 0.04966 1.00000
  N8 N 0.64500 0.03893 0.45034 1.00000
  N9 N 0.45034 0.64500 0.03893 1.00000
  N10 N 0.85500 0.04966 0.46107 1.00000
  N11 N 0.96107 0.54966 0.35500 1.00000
  N12 N 0.54966 0.35500 0.96107 1.00000
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