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Ca8HgN4

Alexandria ALEX

Alex-ID: agm003671745 · Space group: F-43m (#216)

Basic Information

Formula
Ca8HgN4
Alex-ID
agm003671745
Elements
3
Sites
13
Space group
F-43m (#216)
Crystal system
cubic
Volume
310.78
ų
Cell a
7.6030
Å
Cell b
7.6030
Å
Cell c
7.6030
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8HgN4
Ca
8.00 · 61.5%
Hg
1.00 · 7.7%
N
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1338
eV/atom
Formation energy
-0.7169
eV/atom
Corrected total energy
-57.5068
eV
Raw total energy
-57.5068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.7355
Total magnetisation
1.9940
μB

Additional Information

Prototype ID

AB4C8_11_spg216

Decomposition

Ca3N2 Ca2N CaHg

Computed at

2022-04-20 23:06:22.545235

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: agm003671745).

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 agm003671745
data_agm003671745
_cell_length_a     7.60304
_cell_length_b     7.60304
_cell_length_c     7.60304
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       310.77506
_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
  Ca1 Ca 0.57335 0.14222 0.14222 1.00000
  Ca2 Ca 0.14222 0.57335 0.14222 1.00000
  Ca3 Ca 0.14222 0.14222 0.57335 1.00000
  Ca4 Ca 0.14222 0.14222 0.14222 1.00000
  Ca5 Ca 0.19626 0.60125 0.60125 1.00000
  Ca6 Ca 0.60125 0.19625 0.60125 1.00000
  Ca7 Ca 0.60125 0.60125 0.19625 1.00000
  Ca8 Ca 0.60125 0.60125 0.60125 1.00000
  Hg1 Hg 0.75000 0.75000 0.75000 1.00000
  N1 N 0.87682 0.37439 0.37439 1.00000
  N2 N 0.37439 0.87682 0.37439 1.00000
  N3 N 0.37439 0.37439 0.87682 1.00000
  N4 N 0.37439 0.37439 0.37439 1.00000
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