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Cd3H9N2

Alexandria ALEX

Alex-ID: agm006192029 · Space group: P1 (#1)

Basic Information

Formula
Cd3H9N2
Alex-ID
agm006192029
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
214.36
ų
Cell a
4.4171
Å
Cell b
8.6339
Å
Cell c
13.6615
Å
α angle
30.21
°
β angle
104.75
°
γ angle
118.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3H9N2
N
2.00 · 14.3%
Cd
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1520
eV/atom
Formation energy
-0.1859
eV/atom
Corrected total energy
-50.4353
eV
Raw total energy
-50.4353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_547_spg1

Decomposition

H9N H3N Cd

Computed at

2024-02-02 07:39:12

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: agm006192029).

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 agm006192029
data_agm006192029
_cell_length_a     4.41715
_cell_length_b     8.63391
_cell_length_c     13.66154
_cell_angle_alpha  30.21278
_cell_angle_beta   104.74898
_cell_angle_gamma  118.67782
_cell_volume       214.35918
_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
  N1 N 0.11403 0.47359 0.90609 1.00000
  N2 N 0.59301 0.35276 0.15789 1.00000
  Cd1 Cd 0.04591 0.53958 0.42048 1.00000
  Cd2 Cd 0.10280 0.21487 0.89300 1.00000
  Cd3 Cd 0.55267 0.37228 0.63275 1.00000
  H1 H 0.14747 0.83789 0.15046 1.00000
  H2 H 0.86964 0.49236 0.08795 1.00000
  H3 H 0.63223 0.01919 0.90581 1.00000
  H4 H 0.21722 0.74716 0.76448 1.00000
  H5 H 0.27142 0.42689 0.99307 1.00000
  H6 H 0.53152 0.10993 0.31533 1.00000
  H7 H 0.50173 0.56799 0.66069 1.00000
  H8 H 0.84956 0.34628 0.98043 1.00000
  H9 H 0.57080 0.49924 0.13155 1.00000
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