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C3NClO

Alexandria ALEX

Alex-ID: agm005270865 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
C3NClO
Alex-ID
agm005270865
Elements
4
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
497.74
ų
Cell a
14.4739
Å
Cell b
7.1937
Å
Cell c
4.7804
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
C3NClO
C
12.00 · 50.0%
N
4.00 · 16.7%
Cl
4.00 · 16.7%
O
4.00 · 16.7%

Energy & Stability

Energy above hull
1.2454
eV/atom
Formation energy
0.6291
eV/atom
Corrected total energy
-152.2453
eV
Raw total energy
-149.4362
eV

Electronic Structure

Indirect band gap
2.4475
eV
Direct band gap
2.5388
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_297_spg62

Decomposition

N2Cl CCl4 CO2 C

Computed at

2024-11-11 22:34:07

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: agm005270865).

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 agm005270865
data_agm005270865
_cell_length_a     14.47385
_cell_length_b     7.19372
_cell_length_c     4.78039
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       497.73834
_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
  C1 C 0.08033 0.25000 0.59183 1.00000
  C2 C 0.58033 0.25000 0.90817 1.00000
  C3 C 0.91967 0.75000 0.40817 1.00000
  C4 C 0.41967 0.75000 0.09183 1.00000
  C5 C 0.13309 0.35992 0.39345 1.00000
  C6 C 0.63309 0.14008 0.10655 1.00000
  C7 C 0.86691 0.85992 0.60655 1.00000
  C8 C 0.36691 0.64008 0.89345 1.00000
  C9 C 0.86691 0.64008 0.60655 1.00000
  C10 C 0.36691 0.85992 0.89345 1.00000
  C11 C 0.13309 0.14008 0.39345 1.00000
  C12 C 0.63309 0.35992 0.10655 1.00000
  N1 N 0.19436 0.25000 0.23293 1.00000
  N2 N 0.69436 0.25000 0.26707 1.00000
  N3 N 0.80564 0.75000 0.76707 1.00000
  N4 N 0.30564 0.75000 0.73293 1.00000
  Cl1 Cl 0.18473 0.75000 0.89833 1.00000
  Cl2 Cl 0.68473 0.75000 0.60167 1.00000
  Cl3 Cl 0.81527 0.25000 0.10167 1.00000
  Cl4 Cl 0.31527 0.25000 0.39833 1.00000
  O1 O 0.02002 0.25000 0.76349 1.00000
  O2 O 0.52002 0.25000 0.73651 1.00000
  O3 O 0.97998 0.75000 0.23651 1.00000
  O4 O 0.47998 0.75000 0.26349 1.00000
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