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MnAg(HgCl4)2

Alexandria ALEX

Alex-ID: agm004913664 · Space group: P-1 (#2)

Basic Information

Formula
MnAg(HgCl4)2
Alex-ID
agm004913664
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
344.19
ų
Cell a
6.8975
Å
Cell b
6.5362
Å
Cell c
7.8600
Å
α angle
76.62
°
β angle
89.36
°
γ angle
92.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAg(HgCl4)2
Mn
1.00 · 8.3%
Ag
1.00 · 8.3%
Hg
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-1.0627
eV/atom
Corrected total energy
-35.5256
eV
Raw total energy
-35.5256
eV

Electronic Structure

Indirect band gap
0.7836
eV
Direct band gap
0.9683
eV
DOS at Fermi level
-0.1022
Total magnetisation
4.0095
μB

Additional Information

Prototype ID

ABC2D8_373_spg2

Decomposition

MnCl3 AgCl HgCl2

Computed at

2022-12-20 14:47:36.646821

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: agm004913664).

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 agm004913664
data_agm004913664
_cell_length_a     6.89746
_cell_length_b     6.53624
_cell_length_c     7.85998
_cell_angle_alpha  76.62128
_cell_angle_beta   89.36307
_cell_angle_gamma  92.94460
_cell_volume       344.18659
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.51639 0.47098 0.75589 1.00000
  Hg2 Hg 0.48361 0.52902 0.24411 1.00000
  Cl1 Cl 0.11578 0.76368 0.23021 1.00000
  Cl2 Cl 0.64273 0.76129 0.00165 1.00000
  Cl3 Cl 0.88054 0.17939 0.19164 1.00000
  Cl4 Cl 0.88422 0.23632 0.76979 1.00000
  Cl5 Cl 0.35727 0.23871 0.99835 1.00000
  Cl6 Cl 0.11946 0.82061 0.80836 1.00000
  Cl7 Cl 0.64249 0.74107 0.51984 1.00000
  Cl8 Cl 0.35751 0.25893 0.48016 1.00000
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