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UAg2(HgSe2)3

Alexandria ALEX

Alex-ID: agm004635954 · Space group: C2/m (#12)

Basic Information

Formula
UAg2(HgSe2)3
Alex-ID
agm004635954
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.73
ų
Cell a
6.9634
Å
Cell b
6.9634
Å
Cell c
7.5222
Å
α angle
98.58
°
β angle
98.58
°
γ angle
106.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UAg2(HgSe2)3
U
1.00 · 8.3%
Ag
2.00 · 16.7%
Hg
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0717
eV/atom
Formation energy
-0.3260
eV/atom
Corrected total energy
-42.9295
eV
Raw total energy
-42.9295
eV

Electronic Structure

Indirect band gap
0.1574
eV
Direct band gap
0.1574
eV
DOS at Fermi level
1.8969
Total magnetisation
0.0880
μB

Additional Information

Prototype ID

AB2C3D6_260_spg12

Decomposition

USe3 Ag HgSe

Computed at

2022-06-29 07:32:54.010172

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: agm004635954).

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 agm004635954
data_agm004635954
_cell_length_a     6.96341
_cell_length_b     6.96341
_cell_length_c     7.52219
_cell_angle_alpha  98.57908
_cell_angle_beta   98.57908
_cell_angle_gamma  106.96443
_cell_volume       337.73308
_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
  U1 U 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.31692 0.68308 0.00000 1.00000
  Ag2 Ag 0.68308 0.31692 0.00000 1.00000
  Hg1 Hg 0.17841 0.82159 0.50000 1.00000
  Hg2 Hg 0.82159 0.17841 0.50000 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.00494 0.66578 0.74100 1.00000
  Se2 Se 0.72429 0.72429 0.11185 1.00000
  Se3 Se 0.99506 0.33422 0.25900 1.00000
  Se4 Se 0.66578 0.00494 0.74100 1.00000
  Se5 Se 0.27571 0.27571 0.88815 1.00000
  Se6 Se 0.33422 0.99506 0.25900 1.00000
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