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ZnHgC4(SeN)4

Alexandria ALEX

Alex-ID: agm005254502 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula
ZnHgC4(SeN)4
Alex-ID
agm005254502
Elements
5
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
345.52
ų
Cell a
8.5141
Å
Cell b
8.5141
Å
Cell c
8.5141
Å
α angle
95.50
°
β angle
95.50
°
γ angle
143.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnHgC4(SeN)4
Zn
1.00 · 7.1%
Hg
1.00 · 7.1%
C
4.00 · 28.6%
Se
4.00 · 28.6%
N
4.00 · 28.6%

Energy & Stability

Energy above hull
0.3012
eV/atom
Formation energy
0.1065
eV/atom
Corrected total energy
-82.8166
eV
Raw total energy
-82.8166
eV

Electronic Structure

Indirect band gap
2.3978
eV
Direct band gap
2.6121
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D4E4_1_spg82

Decomposition

HgSeN2 ZnSe C SeN

Computed at

2023-05-06 16:15:53.051234

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: agm005254502).

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 agm005254502
data_agm005254502
_cell_length_a     8.51410
_cell_length_b     8.51410
_cell_length_c     8.51410
_cell_angle_alpha  95.50004
_cell_angle_beta   95.50004
_cell_angle_gamma  143.93087
_cell_volume       345.52212
_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 0.25000 0.75000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  C1 C 0.38209 0.15717 0.34544 1.00000
  C2 C 0.81173 0.03665 0.65456 1.00000
  C3 C 0.96335 0.61791 0.77508 1.00000
  C4 C 0.84283 0.18827 0.22492 1.00000
  Se1 Se 0.46768 0.40333 0.26640 1.00000
  Se2 Se 0.13693 0.20128 0.73360 1.00000
  Se3 Se 0.79872 0.53232 0.93565 1.00000
  Se4 Se 0.59667 0.86307 0.06435 1.00000
  N1 N 0.33203 0.00327 0.40121 1.00000
  N2 N 0.60206 0.93082 0.59879 1.00000
  N3 N 0.06918 0.66797 0.67124 1.00000
  N4 N 0.99673 0.39794 0.32876 1.00000
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