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NaHg2SbSe4

Alexandria ALEX

Alex-ID: agm004786540 · Space group: Pmn2_1 (#31)

Basic Information

Formula
NaHg2SbSe4
Alex-ID
agm004786540
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
516.75
ų
Cell a
6.5140
Å
Cell b
9.1000
Å
Cell c
8.7175
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaHg2SbSe4
Na
2.00 · 12.5%
Hg
4.00 · 25.0%
Sb
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0762
eV/atom
Formation energy
-0.3383
eV/atom
Corrected total energy
-45.6645
eV
Raw total energy
-45.6645
eV

Electronic Structure

Indirect band gap
1.4090
eV
Direct band gap
1.4450
eV
DOS at Fermi level
-0.0012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_5_spg31

Decomposition

HgSe NaSbSe2

Computed at

2023-01-27 05:28:25.956665

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: agm004786540).

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 agm004786540
data_agm004786540
_cell_length_a     6.51402
_cell_length_b     9.10000
_cell_length_c     8.71755
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       516.75492
_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 0.94832 0.13491 0.50000 1.00000
  Na2 Na 0.44832 0.86509 0.00000 1.00000
  Hg1 Hg 0.47798 0.34169 0.27942 1.00000
  Hg2 Hg 0.47798 0.34169 0.72058 1.00000
  Hg3 Hg 0.97798 0.65831 0.77942 1.00000
  Hg4 Hg 0.97798 0.65831 0.22058 1.00000
  Sb1 Sb 0.47260 0.79023 0.50000 1.00000
  Sb2 Sb 0.97260 0.20977 0.00000 1.00000
  Se1 Se 0.37686 0.20596 0.00000 1.00000
  Se2 Se 0.87686 0.79404 0.50000 1.00000
  Se3 Se 0.42222 0.15267 0.50000 1.00000
  Se4 Se 0.92222 0.84733 0.00000 1.00000
  Se5 Se 0.41199 0.63294 0.74781 1.00000
  Se6 Se 0.91199 0.36706 0.24781 1.00000
  Se7 Se 0.91199 0.36706 0.75219 1.00000
  Se8 Se 0.41199 0.63294 0.25219 1.00000
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