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InAg(HgSe2)2

Alexandria ALEX

Alex-ID: agm045697872 · Space group: Pmn2_1 (#31)

Basic Information

Formula
InAg(HgSe2)2
Alex-ID
agm045697872
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
477.28
ų
Cell a
7.1809
Å
Cell b
7.5691
Å
Cell c
8.7812
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InAg(HgSe2)2
In
2.00 · 12.5%
Ag
2.00 · 12.5%
Hg
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.2907
eV/atom
Corrected total energy
-45.2619
eV
Raw total energy
-45.2619
eV

Electronic Structure

Indirect band gap
0.0372
eV
Direct band gap
0.0372
eV
DOS at Fermi level
1.7858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_5_spg31

Decomposition

InAgSe2 HgSe

Computed at

2024-11-08 22:47:00.577283

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: agm045697872).

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 agm045697872
data_agm045697872
_cell_length_a     7.18087
_cell_length_b     7.56912
_cell_length_c     8.78116
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       477.28153
_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
  In1 In 0.49050 0.17295 0.50000 1.00000
  In2 In 0.99050 0.82705 0.00000 1.00000
  Ag1 Ag 0.99055 0.84095 0.50000 1.00000
  Ag2 Ag 0.49055 0.15905 0.00000 1.00000
  Hg1 Hg 0.48822 0.66834 0.25240 1.00000
  Hg2 Hg 0.98822 0.33166 0.75240 1.00000
  Hg3 Hg 0.48822 0.66834 0.74760 1.00000
  Hg4 Hg 0.98822 0.33166 0.24760 1.00000
  Se1 Se 0.11772 0.15535 0.00000 1.00000
  Se2 Se 0.61772 0.84465 0.50000 1.00000
  Se3 Se 0.12222 0.16893 0.50000 1.00000
  Se4 Se 0.62222 0.83107 0.00000 1.00000
  Se5 Se 0.60917 0.32845 0.24918 1.00000
  Se6 Se 0.10917 0.67155 0.74918 1.00000
  Se7 Se 0.10917 0.67155 0.25082 1.00000
  Se8 Se 0.60917 0.32845 0.75082 1.00000
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