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Ag4HgSe2

Alexandria ALEX

Alex-ID: agm005994492 · Space group: P1 (#1)

Basic Information

Formula
Ag4HgSe2
Alex-ID
agm005994492
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
320.74
ų
Cell a
6.8267
Å
Cell b
6.5975
Å
Cell c
9.0231
Å
α angle
104.18
°
β angle
106.45
°
γ angle
114.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4HgSe2
Ag
8.00 · 57.1%
Hg
2.00 · 14.3%
Se
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0774
eV/atom
Formation energy
-0.0062
eV/atom
Corrected total energy
-37.5809
eV
Raw total energy
-37.5809
eV

Electronic Structure

Indirect band gap
0.3598
eV
Direct band gap
0.6196
eV
DOS at Fermi level
0.0099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3271_spg1

Decomposition

Ag2Se HgSe Ag

Computed at

2023-10-16 01:30:41

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: agm005994492).

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 agm005994492
data_agm005994492
_cell_length_a     6.82665
_cell_length_b     6.59746
_cell_length_c     9.02308
_cell_angle_alpha  104.17755
_cell_angle_beta   106.45368
_cell_angle_gamma  114.97542
_cell_volume       320.74281
_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
  Ag1 Ag 0.28024 0.78815 0.68117 1.00000
  Ag2 Ag 0.82648 0.48216 0.95255 1.00000
  Ag3 Ag 0.24416 0.48971 0.25358 1.00000
  Ag4 Ag 0.68298 0.82465 0.60884 1.00000
  Ag5 Ag 0.11174 0.91478 0.26438 1.00000
  Ag6 Ag 0.76421 0.00311 0.35373 1.00000
  Ag7 Ag 0.07574 0.32815 0.75204 1.00000
  Ag8 Ag 0.52044 0.22640 0.19917 1.00000
  Hg1 Hg 0.60619 0.22932 0.57660 1.00000
  Hg2 Hg 0.81477 0.97274 0.97325 1.00000
  Se1 Se 0.29365 0.72982 0.06866 1.00000
  Se2 Se 0.38807 0.20929 0.88693 1.00000
  Se3 Se 0.87217 0.66755 0.41802 1.00000
  Se4 Se 0.26914 0.38418 0.51108 1.00000
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