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NaU(HgSe3)2

Alexandria ALEX

Alex-ID: agm004958643 · Space group: P1 (#1)

Basic Information

Formula
NaU(HgSe3)2
Alex-ID
agm004958643
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
287.43
ų
Cell a
7.6651
Å
Cell b
6.8546
Å
Cell c
8.9167
Å
α angle
54.59
°
β angle
56.70
°
γ angle
52.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaU(HgSe3)2
Na
1.00 · 10.0%
U
1.00 · 10.0%
Hg
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1583
eV/atom
Formation energy
-0.4747
eV/atom
Corrected total energy
-39.0201
eV
Raw total energy
-39.0201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0592
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D6_892_spg1

Decomposition

Na3USe4 USe3 Se HgSe

Computed at

2022-07-27 11:07:05.381690

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: agm004958643).

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 agm004958643
data_agm004958643
_cell_length_a     7.66512
_cell_length_b     6.85463
_cell_length_c     8.91668
_cell_angle_alpha  54.58599
_cell_angle_beta   56.70139
_cell_angle_gamma  52.11219
_cell_volume       287.43105
_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
  Na1 Na 0.85817 0.82063 0.49876 1.00000
  U1 U 0.34363 0.32016 0.00517 1.00000
  Hg1 Hg 0.45844 0.58679 0.51508 1.00000
  Hg2 Hg 0.96456 0.00967 0.96147 1.00000
  Se1 Se 0.57710 0.22936 0.19798 1.00000
  Se2 Se 0.30811 0.84904 0.22762 1.00000
  Se3 Se 0.98147 0.51168 0.27720 1.00000
  Se4 Se 0.38786 0.79092 0.74946 1.00000
  Se5 Se 0.72091 0.10228 0.74002 1.00000
  Se6 Se 0.06135 0.44108 0.84244 1.00000
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