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CdH6I3NO

Alexandria ALEX

Alex-ID: agm007377577 · Space group: Ama2 (#40)

Alexandria Database API

Basic Information

Formula
CdH6I3NO
Alex-ID
agm007377577
Elements
5
Sites
24
Space group
Ama2 (#40)
Crystal system
orthorhombic
Volume
548.35
ų
Cell a
7.8861
Å
Cell b
7.8861
Å
Cell c
8.8973
Å
α angle
89.85
°
β angle
89.85
°
γ angle
82.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdH6I3NO
Cd
2.00 · 8.3%
H
12.00 · 50.0%
I
6.00 · 25.0%
N
2.00 · 8.3%
O
2.00 · 8.3%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.7997
eV/atom
Corrected total energy
-95.0397
eV
Raw total energy
-93.6351
eV

Electronic Structure

Indirect band gap
2.4395
eV
Direct band gap
2.4395
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E6_16_spg9

Decomposition

CdI2 H4IN H2O

Computed at

2024-04-07 09:22:47

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: agm007377577).

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 agm007377577
data_agm007377577
_cell_length_a     7.88615
_cell_length_b     7.88615
_cell_length_c     8.89725
_cell_angle_alpha  89.84825
_cell_angle_beta   89.84825
_cell_angle_gamma  82.30605
_cell_volume       548.34688
_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 0.58978 0.51444 0.19985 1.00000
  Cd2 Cd 0.51444 0.58978 0.69985 1.00000
  H1 H 0.04473 0.85787 0.29967 1.00000
  H2 H 0.85787 0.04473 0.79967 1.00000
  H3 H 0.04581 0.85744 0.10771 1.00000
  H4 H 0.85744 0.04581 0.60771 1.00000
  H5 H 0.05018 0.66817 0.20431 1.00000
  H6 H 0.66817 0.05018 0.70431 1.00000
  H7 H 0.22219 0.77807 0.20423 1.00000
  H8 H 0.77807 0.22219 0.70423 1.00000
  H9 H 0.12437 0.00443 0.50550 1.00000
  H10 H 0.00443 0.12437 0.00550 1.00000
  H11 H 0.00154 0.12619 0.39907 1.00000
  H12 H 0.12619 0.00154 0.89907 1.00000
  I1 I 0.40040 0.40140 0.45050 1.00000
  I2 I 0.40140 0.40040 0.95050 1.00000
  I3 I 0.93465 0.36495 0.20070 1.00000
  I4 I 0.36495 0.93465 0.70070 1.00000
  I5 I 0.54343 0.86912 0.19985 1.00000
  I6 I 0.86912 0.54343 0.69985 1.00000
  N1 N 0.08944 0.78849 0.20403 1.00000
  N2 N 0.78849 0.08944 0.70403 1.00000
  O1 O 0.01294 0.01516 0.45288 1.00000
  O2 O 0.01516 0.01294 0.95288 1.00000
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