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U2HgSe3

Alexandria ALEX

Alex-ID: agm071960883 · Space group: P6/mmm (#191)

Basic Information

Formula
U2HgSe3
Alex-ID
agm071960883
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
180.86
ų
Cell a
7.4595
Å
Cell b
7.4595
Å
Cell c
3.7533
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2HgSe3
U
2.00 · 33.3%
Hg
1.00 · 16.7%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1337
eV/atom
Formation energy
-0.8443
eV/atom
Corrected total energy
-38.4749
eV
Raw total energy
-38.4748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6687
Total magnetisation
5.5122
μB

Additional Information

Prototype ID

AB2C3_130_spg191

Decomposition

U2Se3 Hg

Computed at

2024-09-13 13:37:46.343050

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: agm071960883).

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 agm071960883
data_agm071960883
_cell_length_a     7.45945
_cell_length_b     7.45945
_cell_length_c     3.75325
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       180.86428
_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 0.66667 0.33333 0.00000 1.00000
  U2 U 0.33333 0.66667 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  Se2 Se 0.00000 0.50000 0.50000 1.00000
  Se3 Se 0.50000 0.00000 0.50000 1.00000
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