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Ca2HgN

Alexandria ALEX

Alex-ID: agm005648247 · Space group: Ima2 (#46)

Basic Information

Formula
Ca2HgN
Alex-ID
agm005648247
Elements
3
Sites
8
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
195.37
ų
Cell a
4.8670
Å
Cell b
6.9769
Å
Cell c
6.9769
Å
α angle
64.91
°
β angle
69.59
°
γ angle
69.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2HgN
Ca
4.00 · 50.0%
Hg
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1255
eV/atom
Formation energy
-0.6524
eV/atom
Corrected total energy
-29.8540
eV
Raw total energy
-29.8540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_802_spg12

Decomposition

Ca2HgN

Computed at

2023-07-13 04:03:03.033672

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: agm005648247).

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 agm005648247
data_agm005648247
_cell_length_a     4.86699
_cell_length_b     6.97688
_cell_length_c     6.97688
_cell_angle_alpha  64.91259
_cell_angle_beta   69.58641
_cell_angle_gamma  69.58641
_cell_volume       195.37130
_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 0.49044 0.76581 0.25330 1.00000
  Ca2 Ca 0.50956 0.24670 0.73419 1.00000
  Ca3 Ca 0.83954 0.65197 0.66894 1.00000
  Ca4 Ca 0.16046 0.83106 0.84803 1.00000
  Hg1 Hg 0.83646 0.16906 0.15803 1.00000
  Hg2 Hg 0.16354 0.34197 0.33094 1.00000
  N1 N 0.37548 0.62144 0.62761 1.00000
  N2 N 0.62452 0.87239 0.87856 1.00000
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