Navigation

HEAS Data Platform · Materials Science Database

La2Cd(CN3)2

Alexandria ALEX

Alex-ID: agm004575352 · Space group: P-1 (#2)

Basic Information

Formula
La2Cd(CN3)2
Alex-ID
agm004575352
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
172.49
ų
Cell a
6.4229
Å
Cell b
5.6563
Å
Cell c
5.5282
Å
α angle
101.91
°
β angle
76.42
°
γ angle
68.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Cd(CN3)2
La
2.00 · 18.2%
Cd
1.00 · 9.1%
C
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3193
eV/atom
Formation energy
-0.5670
eV/atom
Corrected total energy
-83.1783
eV
Raw total energy
-83.1783
eV

Electronic Structure

Indirect band gap
0.1646
eV
Direct band gap
0.4535
eV
DOS at Fermi level
0.6511
Total magnetisation
2.0052
μB

Additional Information

Prototype ID

AB2C2D6_28_spg2

Decomposition

CdN LaN2 La2(CN2)3 Cd

Computed at

2022-06-23 09:57:55.949011

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: agm004575352).

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 agm004575352
data_agm004575352
_cell_length_a     6.42293
_cell_length_b     5.65629
_cell_length_c     5.52819
_cell_angle_alpha  101.90971
_cell_angle_beta   76.41787
_cell_angle_gamma  68.88810
_cell_volume       172.48918
_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
  La1 La 0.84541 0.37390 0.76733 1.00000
  La2 La 0.15459 0.62610 0.23267 1.00000
  Cd1 Cd 0.50000 0.00000 0.50000 1.00000
  C1 C 0.24922 0.72917 0.72967 1.00000
  C2 C 0.75078 0.27083 0.27033 1.00000
  N1 N 0.42108 0.67356 0.83622 1.00000
  N2 N 0.87542 0.42044 0.26188 1.00000
  N3 N 0.19821 0.92442 0.61347 1.00000
  N4 N 0.12458 0.57956 0.73812 1.00000
  N5 N 0.80179 0.07558 0.38653 1.00000
  N6 N 0.57892 0.32644 0.16378 1.00000
Get direct link