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Zr8Hg4C3N

Alexandria ALEX

Alex-ID: agm047159902 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Zr8Hg4C3N
Alex-ID
agm047159902
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
289.50
ų
Cell a
8.3765
Å
Cell b
8.3765
Å
Cell c
8.3765
Å
α angle
47.21
°
β angle
47.21
°
γ angle
47.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr8Hg4C3N
Zr
8.00 · 50.0%
Hg
4.00 · 25.0%
C
3.00 · 18.8%
N
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7268
eV/atom
Corrected total energy
-117.0814
eV
Raw total energy
-117.0814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_64_spg12

Decomposition

Zr8Hg4C3N

Computed at

2025-01-04 01:20:39

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: agm047159902).

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 agm047159902
data_agm047159902
_cell_length_a     8.37651
_cell_length_b     8.37651
_cell_length_c     8.37651
_cell_angle_alpha  47.21343
_cell_angle_beta   47.21343
_cell_angle_gamma  47.21343
_cell_volume       289.50167
_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
  Zr1 Zr 0.72233 0.22259 0.72233 1.00000
  Zr2 Zr 0.72233 0.72233 0.22259 1.00000
  Zr3 Zr 0.77684 0.77684 0.77684 1.00000
  Zr4 Zr 0.22259 0.72233 0.72233 1.00000
  Zr5 Zr 0.77741 0.27767 0.27767 1.00000
  Zr6 Zr 0.22316 0.22316 0.22316 1.00000
  Zr7 Zr 0.27767 0.27767 0.77741 1.00000
  Zr8 Zr 0.27767 0.77741 0.27767 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  Hg3 Hg 0.50000 0.50000 0.00000 1.00000
  Hg4 Hg 0.50000 0.00000 0.50000 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000
  C2 C 0.00000 0.50000 0.00000 1.00000
  C3 C 0.50000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
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