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UHgSe2

Alexandria ALEX

Alex-ID: agm005751069 · Space group: R-3m (#166)

Basic Information

Formula
UHgSe2
Alex-ID
agm005751069
Elements
3
Sites
4
Space group
R-3m (#166)
Crystal system
trigonal
Volume
139.51
ų
Cell a
4.1016
Å
Cell b
4.1011
Å
Cell c
9.8375
Å
α angle
101.41
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UHgSe2
U
1.00 · 25.0%
Hg
1.00 · 25.0%
Se
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
-0.8034
eV/atom
Corrected total energy
-21.8439
eV
Raw total energy
-21.8439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
4.9179
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2_8532_spg166

Decomposition

Hg USe2

Computed at

2023-07-13 11:44:19.672233

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: agm005751069).

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 agm005751069
data_agm005751069
_cell_length_a     4.10159
_cell_length_b     4.10113
_cell_length_c     9.83755
_cell_angle_alpha  101.41471
_cell_angle_beta   90.00005
_cell_angle_gamma  120.00374
_cell_volume       139.51106
_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 0.50000 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.28234 0.56468 0.33873 1.00000
  Se2 Se 0.71766 0.43532 0.66127 1.00000
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