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Na2CuHgCl5

Alexandria ALEX

Alex-ID: agm005158208 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Na2CuHgCl5
Alex-ID
agm005158208
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
430.20
ų
Cell a
3.9448
Å
Cell b
8.6564
Å
Cell c
12.9386
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CuHgCl5
Na
4.00 · 22.2%
Cu
2.00 · 11.1%
Hg
2.00 · 11.1%
Cl
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
-1.3696
eV/atom
Corrected total energy
-51.5088
eV
Raw total energy
-51.5088
eV

Electronic Structure

Indirect band gap
0.3553
eV
Direct band gap
0.3559
eV
DOS at Fermi level
0.6964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

HgCl2 Cu3Cl4 NaCl HgCl

Computed at

2023-01-25 18:48:04.531374

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: agm005158208).

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 agm005158208
data_agm005158208
_cell_length_a     3.94477
_cell_length_b     8.65636
_cell_length_c     12.93857
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.17077
_cell_volume       430.19646
_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 0.86958 0.73917 0.82698 1.00000
  Na2 Na 0.08290 0.16580 0.65830 1.00000
  Na3 Na 0.13042 0.26083 0.32698 1.00000
  Na4 Na 0.91710 0.83420 0.15830 1.00000
  Cu1 Cu 0.54522 0.09044 0.92907 1.00000
  Cu2 Cu 0.45478 0.90956 0.42907 1.00000
  Hg1 Hg 0.78161 0.56322 0.53673 1.00000
  Hg2 Hg 0.21839 0.43678 0.03673 1.00000
  Cl1 Cl 0.37392 0.74784 0.00572 1.00000
  Cl2 Cl 0.69992 0.39984 0.89284 1.00000
  Cl3 Cl 0.49318 0.98637 0.76838 1.00000
  Cl4 Cl 0.27405 0.54810 0.68307 1.00000
  Cl5 Cl 0.94503 0.89006 0.52288 1.00000
  Cl6 Cl 0.62608 0.25216 0.50572 1.00000
  Cl7 Cl 0.30008 0.60016 0.39284 1.00000
  Cl8 Cl 0.50682 0.01363 0.26838 1.00000
  Cl9 Cl 0.72595 0.45190 0.18307 1.00000
  Cl10 Cl 0.05497 0.10994 0.02288 1.00000
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