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CdH6NCl3O

Alexandria ALEX

Alex-ID: agm007377573 · Space group: Ama2 (#40)

Alexandria Database API

Basic Information

Formula
CdH6NCl3O
Alex-ID
agm007377573
Elements
5
Sites
24
Space group
Ama2 (#40)
Crystal system
orthorhombic
Volume
414.21
ų
Cell a
7.1382
Å
Cell b
7.1382
Å
Cell c
8.1303
Å
α angle
90.09
°
β angle
90.09
°
γ angle
89.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdH6NCl3O
Cd
2.00 · 8.3%
H
12.00 · 50.0%
N
2.00 · 8.3%
Cl
6.00 · 25.0%
O
2.00 · 8.3%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-1.1412
eV/atom
Corrected total energy
-101.4570
eV
Raw total energy
-100.0524
eV

Electronic Structure

Indirect band gap
3.4186
eV
Direct band gap
3.4186
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1730
μB

Additional Information

Prototype ID

ABCD3E6_16_spg9

Decomposition

CdH4NCl3 H2O

Computed at

2024-05-14 01:09:36.503816

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: agm007377573).

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 agm007377573
data_agm007377573
_cell_length_a     7.13820
_cell_length_b     7.13820
_cell_length_c     8.13030
_cell_angle_alpha  90.08805
_cell_angle_beta   90.08805
_cell_angle_gamma  89.03276
_cell_volume       414.20990
_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 0.58614 0.48270 0.20121 1.00000
  Cd2 Cd 0.48270 0.58614 0.70121 1.00000
  H1 H 0.05926 0.84417 0.30647 1.00000
  H2 H 0.84417 0.05926 0.80647 1.00000
  H3 H 0.06130 0.84318 0.09967 1.00000
  H4 H 0.84318 0.06130 0.59967 1.00000
  H5 H 0.05480 0.63347 0.20348 1.00000
  H6 H 0.63347 0.05480 0.70348 1.00000
  H7 H 0.25185 0.76792 0.20477 1.00000
  H8 H 0.76792 0.25185 0.70477 1.00000
  H9 H 0.14819 0.03082 0.51359 1.00000
  H10 H 0.03082 0.14819 0.01359 1.00000
  H11 H 0.02344 0.15126 0.38873 1.00000
  H12 H 0.15126 0.02344 0.88873 1.00000
  N1 N 0.10584 0.76855 0.20368 1.00000
  N2 N 0.76855 0.10584 0.70368 1.00000
  Cl1 Cl 0.38862 0.38808 0.45099 1.00000
  Cl2 Cl 0.38808 0.38862 0.95099 1.00000
  Cl3 Cl 0.91178 0.35493 0.20066 1.00000
  Cl4 Cl 0.35493 0.91178 0.70066 1.00000
  Cl5 Cl 0.56022 0.82622 0.20297 1.00000
  Cl6 Cl 0.82622 0.56022 0.70297 1.00000
  O1 O 0.02904 0.03345 0.45207 1.00000
  O2 O 0.03345 0.02904 0.95207 1.00000
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