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Zr2Hg3Se4

Alexandria ALEX

Alex-ID: agm034989879 · Space group: P-3m1 (#164)

Basic Information

Formula
Zr2Hg3Se4
Alex-ID
agm034989879
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
264.18
ų
Cell a
3.7757
Å
Cell b
3.7757
Å
Cell c
21.3981
Å
α angle
90.05
°
β angle
90.04
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Hg3Se4
Zr
2.00 · 22.2%
Hg
3.00 · 33.3%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-0.8579
eV/atom
Corrected total energy
-39.8624
eV
Raw total energy
-39.8624
eV

Electronic Structure

Indirect band gap
0.4232
eV
Direct band gap
0.6124
eV
DOS at Fermi level
-0.0590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

ZrSe2 Hg

Computed at

2024-12-14 12:43:49

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: agm034989879).

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 agm034989879
data_agm034989879
_cell_length_a     3.77570
_cell_length_b     3.77571
_cell_length_c     21.39809
_cell_angle_alpha  90.04829
_cell_angle_beta   90.04007
_cell_angle_gamma  60.00134
_cell_volume       264.18473
_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
  Zr1 Zr 0.33333 0.33582 0.78069 1.00000
  Zr2 Zr 0.66595 0.66303 0.21928 1.00000
  Hg1 Hg 0.33456 0.33439 0.43683 1.00000
  Hg2 Hg 0.99902 0.99883 0.00014 1.00000
  Hg3 Hg 0.66855 0.67026 0.56313 1.00000
  Se1 Se 0.66682 0.66942 0.85587 1.00000
  Se2 Se 0.99947 0.99668 0.29460 1.00000
  Se3 Se 0.99983 0.00218 0.70537 1.00000
  Se4 Se 0.33246 0.32942 0.14410 1.00000
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