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AgHg2GeSe4

Alexandria ALEX

Alex-ID: agm004785352 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
AgHg2GeSe4
Alex-ID
agm004785352
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
468.50
ų
Cell a
7.0668
Å
Cell b
7.5896
Å
Cell c
8.7351
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgHg2GeSe4
Ag
2.00 · 12.5%
Hg
4.00 · 25.0%
Ge
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-0.1330
eV/atom
Corrected total energy
-46.4332
eV
Raw total energy
-46.4332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5476
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D4_5_spg31

Decomposition

Ag2HgGeSe4 HgSe GeSe

Computed at

2022-07-14 08:49:14.253522

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: agm004785352).

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 agm004785352
data_agm004785352
_cell_length_a     7.06682
_cell_length_b     7.58961
_cell_length_c     8.73512
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       468.50292
_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 0.99556 0.15393 0.50000 1.00000
  Ag2 Ag 0.49556 0.84607 0.00000 1.00000
  Hg1 Hg 0.50025 0.33224 0.25429 1.00000
  Hg2 Hg 0.50025 0.33224 0.74571 1.00000
  Hg3 Hg 0.00025 0.66776 0.75429 1.00000
  Hg4 Hg 0.00025 0.66776 0.24571 1.00000
  Ge1 Ge 0.49587 0.82605 0.50000 1.00000
  Ge2 Ge 0.99587 0.17395 0.00000 1.00000
  Se1 Se 0.35514 0.17189 0.00000 1.00000
  Se2 Se 0.85514 0.82811 0.50000 1.00000
  Se3 Se 0.37688 0.14443 0.50000 1.00000
  Se4 Se 0.87688 0.85557 0.00000 1.00000
  Se5 Se 0.38799 0.67563 0.74676 1.00000
  Se6 Se 0.88799 0.32437 0.24676 1.00000
  Se7 Se 0.88799 0.32437 0.75324 1.00000
  Se8 Se 0.38799 0.67563 0.25324 1.00000
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