Zn3Sb2H42(S4N7)2

Alexandria ALEX

Alex-ID: agm005290296 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Zn3Sb2H42(S4N7)2

Alex-ID

agm005290296

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

849.41

Å³

Cell a

7.9946

Cell b

8.6903

Cell c

13.0372

α angle

85.93

β angle

89.23

γ angle

70.09

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zn3Sb2H42(S4N7)2

3.00 · 4.3%

2.00 · 2.9%

42.00 · 60.9%

8.00 · 11.6%

14.00 · 20.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.6236

eV/atom

Corrected total energy

-335.5301

Raw total energy

-330.2224

Electronic Structure

Indirect band gap

2.1751

Direct band gap

2.1751

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C8D14E42_0_spg2

Decomposition

Zn3Sb2H42(S4N7)2

Computed at

2024-10-19 05:08:05

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: agm005290296).

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 agm005290296
data_agm005290296
_cell_length_a     7.99458
_cell_length_b     8.69028
_cell_length_c     13.03723
_cell_angle_alpha  85.92600
_cell_angle_beta   89.23111
_cell_angle_gamma  70.08847
_cell_volume       849.40907
_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
  Zn1 Zn 0.89013 0.28689 0.03980 1.00000
  Zn2 Zn 0.10987 0.71311 0.96020 1.00000
  Zn3 Zn 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.78109 0.32188 0.76564 1.00000
  Sb2 Sb 0.21891 0.67812 0.23436 1.00000
  H1 H 0.98031 0.28316 0.22854 1.00000
  H2 H 0.01969 0.71684 0.77146 1.00000
  H3 H 0.13073 0.11837 0.17654 1.00000
  H4 H 0.86927 0.88163 0.82346 1.00000
  H5 H 0.14743 0.30192 0.15967 1.00000
  H6 H 0.85257 0.69808 0.84033 1.00000
  H7 H 0.68062 0.13525 0.99165 1.00000
  H8 H 0.31938 0.86475 0.00835 1.00000
  H9 H 0.80008 0.02611 0.09257 1.00000
  H10 H 0.19992 0.97389 0.90743 1.00000
  H11 H 0.62738 0.19703 0.10996 1.00000
  H12 H 0.37262 0.80297 0.89004 1.00000
  H13 H 0.66217 0.56873 0.97611 1.00000
  H14 H 0.33783 0.43127 0.02389 1.00000
  H15 H 0.60581 0.52748 0.09625 1.00000
  H16 H 0.39419 0.47252 0.90375 1.00000
  H17 H 0.77301 0.59697 0.07646 1.00000
  H18 H 0.22699 0.40303 0.92354 1.00000
  H19 H 0.85990 0.85737 0.52870 1.00000
  H20 H 0.14010 0.14263 0.47130 1.00000
  H21 H 0.76668 0.84196 0.64058 1.00000
  H22 H 0.23332 0.15804 0.35942 1.00000
  H23 H 0.79769 0.01507 0.60089 1.00000
  H24 H 0.20231 0.98493 0.39911 1.00000
  H25 H 0.76644 0.91614 0.34908 1.00000
  H26 H 0.23356 0.08386 0.65092 1.00000
  H27 H 0.61346 0.09535 0.31420 1.00000
  H28 H 0.38654 0.90465 0.68580 1.00000
  H29 H 0.57272 0.92458 0.29965 1.00000
  H30 H 0.42728 0.07542 0.70035 1.00000
  H31 H 0.45269 0.32322 0.42393 1.00000
  H32 H 0.54731 0.67678 0.57607 1.00000
  H33 H 0.37876 0.33318 0.54196 1.00000
  H34 H 0.62124 0.66682 0.45804 1.00000
  H35 H 0.59395 0.27938 0.52282 1.00000
  H36 H 0.40605 0.72062 0.47718 1.00000
  H37 H 0.82971 0.38942 0.40634 1.00000
  H38 H 0.17029 0.61058 0.59366 1.00000
  H39 H 0.69628 0.45543 0.30449 1.00000
  H40 H 0.30372 0.54457 0.69551 1.00000
  H41 H 0.85981 0.52817 0.32273 1.00000
  H42 H 0.14019 0.47183 0.67727 1.00000
  S1 S 0.03215 0.25826 0.88275 1.00000
  S2 S 0.96785 0.74174 0.11725 1.00000
  S3 S 0.61922 0.15056 0.81559 1.00000
  S4 S 0.38078 0.84944 0.18441 1.00000
  S5 S 0.60273 0.59918 0.78159 1.00000
  S6 S 0.39727 0.40082 0.21841 1.00000
  S7 S 0.90013 0.27620 0.60138 1.00000
  S8 S 0.09987 0.72380 0.39862 1.00000
  N1 N 0.05644 0.24141 0.16379 1.00000
  N2 N 0.94356 0.75859 0.83621 1.00000
  N3 N 0.73204 0.14414 0.06278 1.00000
  N4 N 0.26796 0.85586 0.93722 1.00000
  N5 N 0.71133 0.52147 0.04870 1.00000
  N6 N 0.28867 0.47853 0.95130 1.00000
  N7 N 0.76213 0.91985 0.57722 1.00000
  N8 N 0.23787 0.08015 0.42278 1.00000
  N9 N 0.63190 0.98056 0.34782 1.00000
  N10 N 0.36810 0.01944 0.65218 1.00000
  N11 N 0.47894 0.26611 0.49671 1.00000
  N12 N 0.52106 0.73389 0.50329 1.00000
  N13 N 0.82545 0.42464 0.32939 1.00000
  N14 N 0.17455 0.57536 0.67061 1.00000

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