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Mg3In2Cu2HgS8

Alexandria ALEX

Alex-ID: agm010747530 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Mg3In2Cu2HgS8
Alex-ID
agm010747530
Elements
5
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
366.25
ų
Cell a
6.5689
Å
Cell b
6.9582
Å
Cell c
8.0129
Å
α angle
90.20
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3In2Cu2HgS8
Mg
3.00 · 18.8%
In
2.00 · 12.5%
Cu
2.00 · 12.5%
Hg
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-1.0965
eV/atom
Corrected total energy
-69.5670
eV
Raw total energy
-64.2593
eV

Electronic Structure

Indirect band gap
0.6925
eV
Direct band gap
0.6925
eV
DOS at Fermi level
-0.2080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E8_17_spg1

Decomposition

InCuS2 InCu(HgS2)2 MgS

Computed at

2024-05-04 12:33:29.686682

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: agm010747530).

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 agm010747530
data_agm010747530
_cell_length_a     6.56889
_cell_length_b     6.95816
_cell_length_c     8.01292
_cell_angle_alpha  90.19996
_cell_angle_beta   90.00986
_cell_angle_gamma  90.01180
_cell_volume       366.24741
_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
  Mg1 Mg 0.00320 0.83239 0.25085 1.00000
  Mg2 Mg 0.50060 0.17231 0.74950 1.00000
  Mg3 Mg 0.50070 0.16817 0.24957 1.00000
  In1 In 0.50226 0.66363 0.49932 1.00000
  In2 In 0.00183 0.33493 0.00118 1.00000
  Cu1 Cu 0.00317 0.33155 0.49336 1.00000
  Cu2 Cu 0.50226 0.66450 0.00547 1.00000
  Hg1 Hg 0.00522 0.83435 0.75060 1.00000
  S1 S 0.88387 0.64517 0.49039 1.00000
  S2 S 0.38390 0.34509 0.00107 1.00000
  S3 S 0.36010 0.32941 0.49892 1.00000
  S4 S 0.85458 0.66502 0.01004 1.00000
  S5 S 0.40032 0.82922 0.76586 1.00000
  S6 S 0.37934 0.83074 0.24022 1.00000
  S7 S 0.87750 0.18690 0.73398 1.00000
  S8 S 0.87875 0.16659 0.25968 1.00000
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