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Na3(HgSe2)2

Alexandria ALEX

Alex-ID: agm005687415 · Space group: C2/m (#12)

Basic Information

Formula
Na3(HgSe2)2
Alex-ID
agm005687415
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.42
ų
Cell a
4.4181
Å
Cell b
6.8407
Å
Cell c
8.4595
Å
α angle
110.24
°
β angle
105.12
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(HgSe2)2
Na
3.00 · 33.3%
Hg
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
-0.5665
eV/atom
Corrected total energy
-23.7397
eV
Raw total energy
-23.7397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
2.5833
Total magnetisation
0.3317
μB

Additional Information

Prototype ID

A2B3C4_37_spg12

Decomposition

Na2HgSe2 NaSe2 HgSe

Computed at

2023-06-30 20:38:15.468836

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: agm005687415).

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 agm005687415
data_agm005687415
_cell_length_a     4.41808
_cell_length_b     6.84066
_cell_length_c     8.45949
_cell_angle_alpha  110.23740
_cell_angle_beta   105.11808
_cell_angle_gamma  90.02706
_cell_volume       230.41844
_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 0.12734 0.55174 0.25236 1.00000
  Na2 Na 0.87266 0.44826 0.74764 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.65905 0.01335 0.31829 1.00000
  Hg2 Hg 0.34095 0.98665 0.68171 1.00000
  Se1 Se 0.49987 0.71225 0.00056 1.00000
  Se2 Se 0.22290 0.24369 0.44590 1.00000
  Se3 Se 0.50013 0.28775 0.99944 1.00000
  Se4 Se 0.77710 0.75631 0.55410 1.00000
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