Cu7H9(SN)4

Alexandria ALEX

Alex-ID: agm005236385 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

Cu7H9(SN)4

Alex-ID

agm005236385

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

547.52

Å³

Cell a

6.8029

Cell b

7.9411

Cell c

10.3218

α angle

90.00

β angle

100.91

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cu7H9(SN)4

14.00 · 29.2%

18.00 · 37.5%

8.00 · 16.7%

Energy & Stability

Energy above hull

0.0785

eV/atom

Formation energy

-0.3637

eV/atom

Corrected total energy

-230.6520

Raw total energy

-225.3443

Electronic Structure

Indirect band gap

0.7103

Direct band gap

0.8109

DOS at Fermi level

-0.1863

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A4B4C7D9_0_spg4

Decomposition

CuSN Cu3S2 H3N Cu

Computed at

2024-10-18 11:37:45

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: agm005236385).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005236385
data_agm005236385
_cell_length_a     6.80288
_cell_length_b     7.94112
_cell_length_c     10.32175
_cell_angle_alpha  90.00074
_cell_angle_beta   100.91410
_cell_angle_gamma  89.99986
_cell_volume       547.52067
_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 0.09409 0.38158 0.63521 1.00000
  Cu2 Cu 0.90591 0.88158 0.36478 1.00000
  Cu3 Cu 0.54690 0.59625 0.64818 1.00000
  Cu4 Cu 0.45309 0.09625 0.35183 1.00000
  Cu5 Cu 0.58319 0.11492 0.65051 1.00000
  Cu6 Cu 0.41681 0.61490 0.34950 1.00000
  Cu7 Cu 0.76908 0.51100 0.48258 1.00000
  Cu8 Cu 0.23091 0.01103 0.51744 1.00000
  Cu9 Cu 0.95622 0.89524 0.63376 1.00000
  Cu10 Cu 0.04375 0.39525 0.36624 1.00000
  Cu11 Cu 0.83134 0.17453 0.47408 1.00000
  Cu12 Cu 0.16866 0.67454 0.52592 1.00000
  Cu13 Cu 0.40923 0.35198 0.49473 1.00000
  Cu14 Cu 0.59071 0.85198 0.50527 1.00000
  H1 H 0.64921 0.88872 0.03445 1.00000
  H2 H 0.35080 0.38872 0.96554 1.00000
  H3 H 0.78767 0.30931 0.99333 1.00000
  H4 H 0.21234 0.80930 0.00668 1.00000
  H5 H 0.82147 0.66710 0.94396 1.00000
  H6 H 0.17853 0.16711 0.05601 1.00000
  H7 H 0.68323 0.98942 0.89970 1.00000
  H8 H 0.31678 0.48941 0.10030 1.00000
  H9 H 0.78354 0.40847 0.84699 1.00000
  H10 H 0.21647 0.90849 0.15301 1.00000
  H11 H 0.77165 0.13237 0.15540 1.00000
  H12 H 0.22836 0.63236 0.84460 1.00000
  H13 H 0.83421 0.58403 0.09225 1.00000
  H14 H 0.16581 0.08400 0.90773 1.00000
  H15 H 0.54804 0.14458 0.06032 1.00000
  H16 H 0.45197 0.64458 0.93968 1.00000
  H17 H 0.00246 0.42298 0.96138 1.00000
  H18 H 0.99756 0.92298 0.03862 1.00000
  S1 S 0.92140 0.15205 0.70147 1.00000
  S2 S 0.07860 0.65204 0.29852 1.00000
  S3 S 0.58426 0.35714 0.32556 1.00000
  S4 S 0.41572 0.85714 0.67445 1.00000
  S5 S 0.42563 0.35209 0.71415 1.00000
  S6 S 0.57437 0.85208 0.28587 1.00000
  S7 S 0.91258 0.62517 0.67237 1.00000
  S8 S 0.08742 0.12517 0.32763 1.00000
  N1 N 0.84278 0.41858 0.94682 1.00000
  N2 N 0.15724 0.91858 0.05318 1.00000
  N3 N 0.73536 0.97830 0.99961 1.00000
  N4 N 0.26466 0.47831 0.00038 1.00000
  N5 N 0.76620 0.57214 0.99423 1.00000
  N6 N 0.23381 0.07213 0.00576 1.00000
  N7 N 0.69904 0.13785 0.05857 1.00000
  N8 N 0.30096 0.63783 0.94144 1.00000

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