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MnHgC4(SeN)4

Alexandria ALEX

Alex-ID: agm005282083 · Space group: I-4 (#82)

Basic Information

Formula
MnHgC4(SeN)4
Alex-ID
agm005282083
Elements
5
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
353.86
ų
Cell a
8.5739
Å
Cell b
8.5739
Å
Cell c
8.5739
Å
α angle
95.54
°
β angle
95.54
°
γ angle
143.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnHgC4(SeN)4
Mn
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
0.3270
eV/atom
Formation energy
0.1128
eV/atom
Corrected total energy
-90.6185
eV
Raw total energy
-90.6185
eV

Electronic Structure

Indirect band gap
1.8334
eV
Direct band gap
1.9241
eV
DOS at Fermi level
0.0000
Total magnetisation
4.9824
μB

Additional Information

Prototype ID

ABC4D4E4_1_spg82

Decomposition

HgSeN2 Mn(SeN)2 Se2N HgSe C

Computed at

2023-05-06 17:23:22.483032

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: agm005282083).

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 agm005282083
data_agm005282083
_cell_length_a     8.57386
_cell_length_b     8.57386
_cell_length_c     8.57386
_cell_angle_alpha  95.54028
_cell_angle_beta   95.54028
_cell_angle_gamma  143.79503
_cell_volume       353.85944
_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
  Mn1 Mn 0.25000 0.75000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  C1 C 0.83875 0.61747 0.65621 1.00000
  C2 C 0.81746 0.16125 0.77872 1.00000
  C3 C 0.38253 0.03874 0.22128 1.00000
  C4 C 0.96126 0.18254 0.34379 1.00000
  Se1 Se 0.59716 0.53534 0.73552 1.00000
  Se2 Se 0.13836 0.40284 0.93818 1.00000
  Se3 Se 0.46466 0.20018 0.06182 1.00000
  Se4 Se 0.79982 0.86164 0.26448 1.00000
  N1 N 0.33358 0.93376 0.32472 1.00000
  N2 N 0.99115 0.66642 0.60018 1.00000
  N3 N 0.06624 0.39096 0.39982 1.00000
  N4 N 0.60904 0.00885 0.67528 1.00000
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