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YU2(HgSe2)3

Alexandria ALEX

Alex-ID: agm034379262 · Space group: C2/m (#12)

Basic Information

Formula
YU2(HgSe2)3
Alex-ID
agm034379262
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
419.98
ų
Cell a
4.1233
Å
Cell b
9.8163
Å
Cell c
10.8644
Å
α angle
98.31
°
β angle
79.06
°
γ angle
101.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YU2(HgSe2)3
Y
1.00 · 8.3%
U
2.00 · 16.7%
Hg
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.9319
eV/atom
Corrected total energy
-62.2488
eV
Raw total energy
-62.2488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
11.0410
Total magnetisation
2.9999
μB

Additional Information

Prototype ID

AB2C3D6_519_spg2

Decomposition

Y(USe3)2 Hg

Computed at

2025-02-26 04:46:28

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: agm034379262).

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 agm034379262
data_agm034379262
_cell_length_a     4.12328
_cell_length_b     9.81626
_cell_length_c     10.86442
_cell_angle_alpha  98.30673
_cell_angle_beta   79.05909
_cell_angle_gamma  101.86030
_cell_volume       419.97640
_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
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  U1 U 0.83822 0.00472 0.32874 1.00000
  U2 U 0.16178 0.99528 0.67126 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.81682 0.50022 0.85526 1.00000
  Hg3 Hg 0.18318 0.49978 0.14474 1.00000
  Se1 Se 0.46023 0.16607 0.24278 1.00000
  Se2 Se 0.78845 0.15383 0.57309 1.00000
  Se3 Se 0.53977 0.83393 0.75722 1.00000
  Se4 Se 0.13058 0.16031 0.89566 1.00000
  Se5 Se 0.86942 0.83969 0.10434 1.00000
  Se6 Se 0.21155 0.84617 0.42691 1.00000
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