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Cs2NbHgSe4

Alexandria ALEX

Alex-ID: agm004766033 · Space group: Fddd (#70)

Basic Information

Formula
Cs2NbHgSe4
Alex-ID
agm004766033
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
633.36
ų
Cell a
7.0028
Å
Cell b
7.9914
Å
Cell c
13.0683
Å
α angle
83.26
°
β angle
74.46
°
γ angle
64.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NbHgSe4
Cs
4.00 · 25.0%
Nb
2.00 · 12.5%
Hg
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1040
eV/atom
Formation energy
-0.8228
eV/atom
Corrected total energy
-65.3770
eV
Raw total energy
-65.3770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
5.9564
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

NbSe2 Cs3NbSe4 Hg HgSe

Computed at

2022-07-20 15:54:28.121612

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: agm004766033).

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 agm004766033
data_agm004766033
_cell_length_a     7.00278
_cell_length_b     7.99136
_cell_length_c     13.06829
_cell_angle_alpha  83.25834
_cell_angle_beta   74.45885
_cell_angle_gamma  64.01429
_cell_volume       633.35513
_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
  Cs1 Cs 0.17852 1.00000 0.64297 1.00000
  Cs2 Cs 0.82148 0.00000 0.35703 1.00000
  Cs3 Cs 0.57148 0.50000 0.85703 1.00000
  Cs4 Cs 0.92852 0.50000 0.14297 1.00000
  Nb1 Nb 0.25000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.75000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.33118 0.80685 0.10896 1.00000
  Se2 Se 0.24699 0.19315 0.89104 1.00000
  Se3 Se 0.86197 0.80685 0.89104 1.00000
  Se4 Se 0.55986 0.19315 0.10896 1.00000
  Se5 Se 0.41882 0.69315 0.39104 1.00000
  Se6 Se 0.50301 0.30685 0.60896 1.00000
  Se7 Se 0.88803 0.69315 0.60896 1.00000
  Se8 Se 0.19014 0.30685 0.39104 1.00000
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