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CuH6Se2NClO6

Alexandria ALEX

Alex-ID: agm003280004 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
CuH6Se2NClO6
Alex-ID
agm003280004
Elements
6
Sites
68
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
822.53
ų
Cell a
7.3796
Å
Cell b
8.9993
Å
Cell c
12.3854
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuH6Se2NClO6
Cu
4.00 · 5.9%
H
24.00 · 35.3%
Se
8.00 · 11.8%
N
4.00 · 5.9%
Cl
4.00 · 5.9%
O
24.00 · 35.3%

Energy & Stability

Energy above hull
0.0610
eV/atom
Formation energy
-1.0804
eV/atom
Corrected total energy
-351.6087
eV
Raw total energy
-334.7537
eV

Electronic Structure

Indirect band gap
0.2709
eV
Direct band gap
0.2709
eV
DOS at Fermi level
0.3573
Total magnetisation
3.9860
μB

Additional Information

Prototype ID

ABCD2E6F6_1_spg62

Decomposition

CuH2(SeO3)2 CuSe2Cl Cu(NCl)2 Se2N SeO2 H2O

Computed at

2022-05-05 10:22:22.897881

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: agm003280004).

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 agm003280004
data_agm003280004
_cell_length_a     7.37956
_cell_length_b     8.99929
_cell_length_c     12.38543
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       822.52561
_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
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
  Cu4 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.38937 0.94860 0.07430 1.00000
  H2 H 0.11063 0.44860 0.42570 1.00000
  H3 H 0.61063 0.05140 0.57430 1.00000
  H4 H 0.88937 0.55140 0.92570 1.00000
  H5 H 0.61063 0.05140 0.92570 1.00000
  H6 H 0.88937 0.55140 0.57430 1.00000
  H7 H 0.38937 0.94860 0.42570 1.00000
  H8 H 0.11063 0.44860 0.07430 1.00000
  H9 H 0.29028 0.64347 0.25000 1.00000
  H10 H 0.20972 0.14347 0.25000 1.00000
  H11 H 0.70972 0.35653 0.75000 1.00000
  H12 H 0.79028 0.85653 0.75000 1.00000
  H13 H 0.07629 0.57971 0.25000 1.00000
  H14 H 0.42371 0.07971 0.25000 1.00000
  H15 H 0.92371 0.42029 0.75000 1.00000
  H16 H 0.57629 0.92029 0.75000 1.00000
  H17 H 0.12539 0.73650 0.31895 1.00000
  H18 H 0.37461 0.23650 0.18105 1.00000
  H19 H 0.87461 0.26350 0.81895 1.00000
  H20 H 0.62539 0.76350 0.68105 1.00000
  H21 H 0.87461 0.26350 0.68105 1.00000
  H22 H 0.62539 0.76350 0.81895 1.00000
  H23 H 0.12539 0.73650 0.18105 1.00000
  H24 H 0.37461 0.23650 0.31895 1.00000
  Se1 Se 0.65693 0.80910 0.07548 1.00000
  Se2 Se 0.84307 0.30910 0.42452 1.00000
  Se3 Se 0.34307 0.19090 0.57548 1.00000
  Se4 Se 0.15693 0.69090 0.92452 1.00000
  Se5 Se 0.34307 0.19090 0.92452 1.00000
  Se6 Se 0.15693 0.69090 0.57548 1.00000
  Se7 Se 0.65693 0.80910 0.42452 1.00000
  Se8 Se 0.84307 0.30910 0.07548 1.00000
  N1 N 0.15338 0.67555 0.25000 1.00000
  N2 N 0.34662 0.17555 0.25000 1.00000
  N3 N 0.84662 0.32445 0.75000 1.00000
  N4 N 0.65338 0.82445 0.75000 1.00000
  Cl1 Cl 0.54970 0.53435 0.25000 1.00000
  Cl2 Cl 0.95030 0.03435 0.25000 1.00000
  Cl3 Cl 0.45030 0.46565 0.75000 1.00000
  Cl4 Cl 0.04970 0.96565 0.75000 1.00000
  O1 O 0.55709 0.71057 0.97104 1.00000
  O2 O 0.94291 0.21057 0.52896 1.00000
  O3 O 0.44291 0.28943 0.47104 1.00000
  O4 O 0.05709 0.78943 0.02896 1.00000
  O5 O 0.44291 0.28943 0.02896 1.00000
  O6 O 0.05709 0.78943 0.47104 1.00000
  O7 O 0.55709 0.71057 0.52896 1.00000
  O8 O 0.94291 0.21057 0.97104 1.00000
  O9 O 0.73866 0.95838 0.00068 1.00000
  O10 O 0.76134 0.45838 0.49932 1.00000
  O11 O 0.26134 0.04162 0.50068 1.00000
  O12 O 0.23866 0.54162 0.99932 1.00000
  O13 O 0.26134 0.04162 0.99932 1.00000
  O14 O 0.23866 0.54162 0.50068 1.00000
  O15 O 0.73866 0.95838 0.49932 1.00000
  O16 O 0.76134 0.45838 0.00068 1.00000
  O17 O 0.46341 0.89564 0.13288 1.00000
  O18 O 0.03659 0.39564 0.36712 1.00000
  O19 O 0.53659 0.10436 0.63288 1.00000
  O20 O 0.96341 0.60436 0.86712 1.00000
  O21 O 0.53659 0.10436 0.86712 1.00000
  O22 O 0.96341 0.60436 0.63288 1.00000
  O23 O 0.46341 0.89564 0.36712 1.00000
  O24 O 0.03659 0.39564 0.13288 1.00000
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