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Mn3VHg3S8

Alexandria ALEX

Alex-ID: agm056230185 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Mn3VHg3S8
Alex-ID
agm056230185
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
330.91
ų
Cell a
9.7332
Å
Cell b
9.7332
Å
Cell c
9.7332
Å
α angle
39.17
°
β angle
39.17
°
γ angle
39.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3VHg3S8
Mn
3.00 · 20.0%
V
1.00 · 6.7%
Hg
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.8212
eV/atom
Corrected total energy
-83.0483
eV
Raw total energy
-77.7406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
7.4167
Total magnetisation
7.4402
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Mn(VS2)4 MnS2 Hg HgS

Computed at

2025-03-24 12:08:28

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: agm056230185).

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 agm056230185
data_agm056230185
_cell_length_a     9.73322
_cell_length_b     9.73322
_cell_length_c     9.73322
_cell_angle_alpha  39.16871
_cell_angle_beta   39.16871
_cell_angle_gamma  39.16871
_cell_volume       330.91138
_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 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  Hg3 Hg 0.50000 0.00000 0.50000 1.00000
  S1 S 0.78327 0.78327 0.78327 1.00000
  S2 S 0.21673 0.21673 0.21673 1.00000
  S3 S 0.27877 0.27877 0.78668 1.00000
  S4 S 0.72123 0.72123 0.21332 1.00000
  S5 S 0.78668 0.27877 0.27877 1.00000
  S6 S 0.21332 0.72123 0.72123 1.00000
  S7 S 0.27877 0.78668 0.27877 1.00000
  S8 S 0.72123 0.21332 0.72123 1.00000
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