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Cd3H6C2I6(NO)2

Alexandria ALEX

Alex-ID: agm005248435 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
Cd3H6C2I6(NO)2
Alex-ID
agm005248435
Elements
6
Sites
42
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
1,000.57
ų
Cell a
14.2282
Å
Cell b
16.3689
Å
Cell c
4.2962
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3H6C2I6(NO)2
Cd
6.00 · 14.3%
H
12.00 · 28.6%
C
4.00 · 9.5%
I
12.00 · 28.6%
N
4.00 · 9.5%
O
4.00 · 9.5%

Energy & Stability

Energy above hull
0.0598
eV/atom
Formation energy
-0.7017
eV/atom
Corrected total energy
-181.0294
eV
Raw total energy
-178.2202
eV

Electronic Structure

Indirect band gap
2.5345
eV
Direct band gap
2.5345
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C2D3E6F6_1_spg58

Decomposition

H6C(NO)2 CdI2 C

Computed at

2024-10-05 08:42:46

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: agm005248435).

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 agm005248435
data_agm005248435
_cell_length_a     14.22815
_cell_length_b     16.36889
_cell_length_c     4.29615
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1000.56950
_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
  Cd1 Cd 0.73468 0.11057 0.06297 1.00000
  Cd2 Cd 0.26532 0.88943 0.06297 1.00000
  Cd3 Cd 0.23468 0.38943 0.56297 1.00000
  Cd4 Cd 0.76532 0.61057 0.56297 1.00000
  Cd5 Cd 0.50000 0.00000 0.56346 1.00000
  Cd6 Cd 0.00000 0.50000 0.06346 1.00000
  H1 H 0.07613 0.04489 0.05781 1.00000
  H2 H 0.92387 0.95511 0.05781 1.00000
  H3 H 0.57613 0.45511 0.55781 1.00000
  H4 H 0.42387 0.54489 0.55781 1.00000
  H5 H 0.10493 0.14998 0.05406 1.00000
  H6 H 0.89507 0.85002 0.05406 1.00000
  H7 H 0.60493 0.35002 0.55406 1.00000
  H8 H 0.39507 0.64998 0.55406 1.00000
  H9 H 0.94888 0.19063 0.05609 1.00000
  H10 H 0.05112 0.80937 0.05609 1.00000
  H11 H 0.44888 0.30937 0.55609 1.00000
  H12 H 0.55112 0.69063 0.55609 1.00000
  C1 C 0.96459 0.12457 0.05786 1.00000
  C2 C 0.03541 0.87543 0.05786 1.00000
  C3 C 0.46459 0.37543 0.55786 1.00000
  C4 C 0.53541 0.62457 0.55786 1.00000
  I1 I 0.52085 0.12828 0.06350 1.00000
  I2 I 0.47915 0.87172 0.06350 1.00000
  I3 I 0.02085 0.37172 0.56350 1.00000
  I4 I 0.97915 0.62828 0.56350 1.00000
  I5 I 0.76091 0.23254 0.56215 1.00000
  I6 I 0.23909 0.76746 0.56215 1.00000
  I7 I 0.26091 0.26746 0.06215 1.00000
  I8 I 0.73909 0.73254 0.06215 1.00000
  I9 I 0.71325 0.97886 0.56301 1.00000
  I10 I 0.28675 0.02114 0.56301 1.00000
  I11 I 0.21325 0.52114 0.06301 1.00000
  I12 I 0.78675 0.47886 0.06301 1.00000
  N1 N 0.05512 0.10514 0.05606 1.00000
  N2 N 0.94488 0.89486 0.05606 1.00000
  N3 N 0.55512 0.39486 0.55606 1.00000
  N4 N 0.44488 0.60514 0.55606 1.00000
  O1 O 0.89913 0.07256 0.06116 1.00000
  O2 O 0.10087 0.92744 0.06116 1.00000
  O3 O 0.39913 0.42744 0.56116 1.00000
  O4 O 0.60087 0.57256 0.56116 1.00000
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