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NaHgICl2

Alexandria ALEX

Alex-ID: agm005014537 · Space group: P2_1/m (#11)

Basic Information

Formula
NaHgICl2
Alex-ID
agm005014537
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
357.91
ų
Cell a
5.8201
Å
Cell b
7.4788
Å
Cell c
8.3446
Å
α angle
80.19
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaHgICl2
Na
2.00 · 20.0%
Hg
2.00 · 20.0%
I
2.00 · 20.0%
Cl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
-1.1562
eV/atom
Corrected total energy
-23.0378
eV
Raw total energy
-23.0378
eV

Electronic Structure

Indirect band gap
2.3217
eV
Direct band gap
2.3448
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

ABCD2_1939_spg11

Decomposition

HgI2 HgCl2 NaCl

Computed at

2022-07-04 15:30:03.490800

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: agm005014537).

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 agm005014537
data_agm005014537
_cell_length_a     5.82013
_cell_length_b     7.47883
_cell_length_c     8.34464
_cell_angle_alpha  80.18682
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       357.90934
_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
  Na1 Na 0.75000 0.15645 0.57177 1.00000
  Na2 Na 0.25000 0.84355 0.42823 1.00000
  Hg1 Hg 0.25000 0.86114 0.87979 1.00000
  Hg2 Hg 0.75000 0.13886 0.12021 1.00000
  I1 I 0.75000 0.44948 0.23670 1.00000
  I2 I 0.25000 0.55052 0.76330 1.00000
  Cl1 Cl 0.75000 0.96531 0.88981 1.00000
  Cl2 Cl 0.25000 0.03469 0.11019 1.00000
  Cl3 Cl 0.25000 0.12330 0.60610 1.00000
  Cl4 Cl 0.75000 0.87670 0.39390 1.00000
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