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ErPb(CN2)3

Alexandria ALEX

Alex-ID: agm021784044 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
ErPb(CN2)3
Alex-ID
agm021784044
Elements
4
Sites
11
Space group
R3 (#146)
Crystal system
trigonal
Volume
194.60
ų
Cell a
6.3845
Å
Cell b
6.3845
Å
Cell c
6.3845
Å
α angle
62.58
°
β angle
62.58
°
γ angle
62.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPb(CN2)3
Er
1.00 · 9.1%
Pb
1.00 · 9.1%
C
3.00 · 27.3%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1164
eV/atom
Formation energy
-0.4115
eV/atom
Corrected total energy
-88.1837
eV
Raw total energy
-88.1837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1932
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3D6_139_spg160

Decomposition

PbCN2 Er2(CN2)3 N2 C

Computed at

2024-06-27 06:20:23.165072

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: agm021784044).

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 agm021784044
data_agm021784044
_cell_length_a     6.38455
_cell_length_b     6.38455
_cell_length_c     6.38455
_cell_angle_alpha  62.58077
_cell_angle_beta   62.58077
_cell_angle_gamma  62.58077
_cell_volume       194.60163
_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
  Er1 Er 0.40674 0.40674 0.40674 1.00000
  Pb1 Pb 0.05504 0.05504 0.05504 1.00000
  C1 C 0.94079 0.25231 0.50906 1.00000
  C2 C 0.25231 0.50906 0.94079 1.00000
  C3 C 0.50906 0.94079 0.25231 1.00000
  N1 N 0.24664 0.60558 0.07304 1.00000
  N2 N 0.07304 0.24664 0.60558 1.00000
  N3 N 0.40559 0.81290 0.26307 1.00000
  N4 N 0.26307 0.40559 0.81290 1.00000
  N5 N 0.81290 0.26307 0.40559 1.00000
  N6 N 0.60558 0.07304 0.24664 1.00000
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