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Cu2H10C6S3N4

Alexandria ALEX

Alex-ID: agm005266128 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Cu2H10C6S3N4
Alex-ID
agm005266128
Elements
5
Sites
100
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,268.77
ų
Cell a
30.6846
Å
Cell b
5.8558
Å
Cell c
7.6716
Å
α angle
66.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2H10C6S3N4
Cu
8.00 · 8.0%
H
40.00 · 40.0%
C
24.00 · 24.0%
S
12.00 · 12.0%
N
16.00 · 16.0%

Energy & Stability

Energy above hull
0.1892
eV/atom
Formation energy
-0.2313
eV/atom
Corrected total energy
-584.1447
eV
Raw total energy
-576.1832
eV

Electronic Structure

Indirect band gap
2.7163
eV
Direct band gap
2.7289
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4D6E10_1_spg14

Decomposition

H9C6N11 H8SN2 Cu3S2 CuS C

Computed at

2023-05-21 06:03:36.438324

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: agm005266128).

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 agm005266128
data_agm005266128
_cell_length_a     30.68458
_cell_length_b     5.85583
_cell_length_c     7.67159
_cell_angle_alpha  66.98849
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1268.77013
_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 0.28569 0.19413 0.00888 1.00000
  Cu2 Cu 0.03979 0.57693 0.58511 1.00000
  Cu3 Cu 0.78569 0.80587 0.49112 1.00000
  Cu4 Cu 0.53979 0.42307 0.91489 1.00000
  Cu5 Cu 0.21431 0.19413 0.50888 1.00000
  Cu6 Cu 0.71431 0.80587 0.99112 1.00000
  Cu7 Cu 0.46021 0.57693 0.08511 1.00000
  Cu8 Cu 0.96021 0.42307 0.41489 1.00000
  H1 H 0.34536 0.83674 0.49230 1.00000
  H2 H 0.85887 0.41399 0.78883 1.00000
  H3 H 0.15464 0.83674 0.99230 1.00000
  H4 H 0.82935 0.70923 0.91696 1.00000
  H5 H 0.59376 0.76119 0.30501 1.00000
  H6 H 0.40624 0.23881 0.69499 1.00000
  H7 H 0.32935 0.29077 0.58304 1.00000
  H8 H 0.05438 0.47283 0.06710 1.00000
  H9 H 0.55438 0.52717 0.43290 1.00000
  H10 H 0.90063 0.20030 0.91794 1.00000
  H11 H 0.84536 0.16326 0.00770 1.00000
  H12 H 0.07462 0.26777 0.96462 1.00000
  H13 H 0.35887 0.58601 0.71117 1.00000
  H14 H 0.42538 0.26777 0.46462 1.00000
  H15 H 0.90624 0.76119 0.80501 1.00000
  H16 H 0.67065 0.70923 0.41696 1.00000
  H17 H 0.14113 0.58601 0.21117 1.00000
  H18 H 0.09376 0.23881 0.19499 1.00000
  H19 H 0.94562 0.52717 0.93290 1.00000
  H20 H 0.60928 0.33943 0.67161 1.00000
  H21 H 0.57462 0.73223 0.53538 1.00000
  H22 H 0.81601 0.45033 0.13126 1.00000
  H23 H 0.68399 0.45033 0.63126 1.00000
  H24 H 0.44562 0.47283 0.56710 1.00000
  H25 H 0.65464 0.16326 0.50770 1.00000
  H26 H 0.18399 0.54967 0.86874 1.00000
  H27 H 0.10928 0.66057 0.82839 1.00000
  H28 H 0.65074 0.69531 0.64259 1.00000
  H29 H 0.64113 0.41399 0.28883 1.00000
  H30 H 0.84926 0.69531 0.14259 1.00000
  H31 H 0.59937 0.20030 0.41794 1.00000
  H32 H 0.17065 0.29077 0.08304 1.00000
  H33 H 0.89072 0.33943 0.17161 1.00000
  H34 H 0.92538 0.73223 0.03538 1.00000
  H35 H 0.09937 0.79970 0.08206 1.00000
  H36 H 0.15074 0.30469 0.85741 1.00000
  H37 H 0.40063 0.79970 0.58206 1.00000
  H38 H 0.39072 0.66057 0.32839 1.00000
  H39 H 0.34926 0.30469 0.35741 1.00000
  H40 H 0.31601 0.54967 0.36874 1.00000
  C1 C 0.76369 0.25344 0.61290 1.00000
  C2 C 0.01038 0.98181 0.71526 1.00000
  C3 C 0.65907 0.58817 0.55818 1.00000
  C4 C 0.37075 0.70450 0.56998 1.00000
  C5 C 0.26369 0.74656 0.88710 1.00000
  C6 C 0.73631 0.25344 0.11290 1.00000
  C7 C 0.48962 0.98181 0.21526 1.00000
  C8 C 0.61340 0.76210 0.93741 1.00000
  C9 C 0.84093 0.58817 0.05818 1.00000
  C10 C 0.91719 0.63269 0.94508 1.00000
  C11 C 0.58281 0.63269 0.44508 1.00000
  C12 C 0.34093 0.41183 0.44182 1.00000
  C13 C 0.15907 0.41183 0.94182 1.00000
  C14 C 0.51038 0.01819 0.78474 1.00000
  C15 C 0.88660 0.76210 0.43741 1.00000
  C16 C 0.08281 0.36731 0.05492 1.00000
  C17 C 0.62925 0.29550 0.43002 1.00000
  C18 C 0.11340 0.23790 0.56259 1.00000
  C19 C 0.87075 0.29550 0.93002 1.00000
  C20 C 0.12925 0.70450 0.06998 1.00000
  C21 C 0.98962 0.01819 0.28474 1.00000
  C22 C 0.23631 0.74656 0.38710 1.00000
  C23 C 0.38660 0.23790 0.06259 1.00000
  C24 C 0.41719 0.36731 0.55492 1.00000
  S1 S 0.24520 0.03029 0.82995 1.00000
  S2 S 0.35470 0.02547 0.04010 1.00000
  S3 S 0.98739 0.22465 0.73408 1.00000
  S4 S 0.51261 0.22465 0.23408 1.00000
  S5 S 0.64530 0.97453 0.95990 1.00000
  S6 S 0.85470 0.97453 0.45990 1.00000
  S7 S 0.14530 0.02547 0.54010 1.00000
  S8 S 0.75480 0.96971 0.17005 1.00000
  S9 S 0.74520 0.96971 0.67005 1.00000
  S10 S 0.25480 0.03029 0.32995 1.00000
  S11 S 0.48739 0.77535 0.76592 1.00000
  S12 S 0.01261 0.77535 0.26592 1.00000
  N1 N 0.47341 0.80771 0.19869 1.00000
  N2 N 0.61911 0.45564 0.53616 1.00000
  N3 N 0.11911 0.54436 0.96384 1.00000
  N4 N 0.52659 0.19229 0.80131 1.00000
  N5 N 0.58986 0.60968 0.92360 1.00000
  N6 N 0.91014 0.60968 0.42360 1.00000
  N7 N 0.77625 0.45884 0.57190 1.00000
  N8 N 0.08986 0.39032 0.57640 1.00000
  N9 N 0.27625 0.54116 0.92810 1.00000
  N10 N 0.88089 0.45564 0.03616 1.00000
  N11 N 0.22375 0.54116 0.42810 1.00000
  N12 N 0.41014 0.39032 0.07640 1.00000
  N13 N 0.38089 0.54436 0.46384 1.00000
  N14 N 0.02659 0.80771 0.69869 1.00000
  N15 N 0.72375 0.45884 0.07190 1.00000
  N16 N 0.97341 0.19229 0.30131 1.00000
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