Navigation

HEAS Data Platform · Materials Science Database

ZrHgSe2

Alexandria ALEX

Alex-ID: agm003144657 · Space group: Cmcm (#63)

Basic Information

Formula
ZrHgSe2
Alex-ID
agm003144657
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
178.67
ų
Cell a
8.6729
Å
Cell b
6.2135
Å
Cell c
6.2135
Å
α angle
70.07
°
β angle
118.20
°
γ angle
61.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrHgSe2
Se
4.00 · 50.0%
Hg
2.00 · 25.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4590
eV/atom
Formation energy
-0.5398
eV/atom
Corrected total energy
-36.0987
eV
Raw total energy
-36.0987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0750
eV
DOS at Fermi level
2.1939
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2883_spg63

Decomposition

ZrSe2 Hg

Computed at

2015-10-12 14:28:01

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: agm003144657).

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 agm003144657
data_agm003144657
_cell_length_a     8.67291
_cell_length_b     6.21353
_cell_length_c     6.21353
_cell_angle_alpha  70.06664
_cell_angle_beta   118.20422
_cell_angle_gamma  61.79578
_cell_volume       178.67421
_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
  Se1 Se 0.25004 0.15018 0.08408 1.00000
  Se2 Se 0.24996 0.58408 0.65018 1.00000
  Se3 Se 0.74996 0.84982 0.91592 1.00000
  Se4 Se 0.75004 0.41592 0.34982 1.00000
  Hg1 Hg 0.75000 0.36278 0.86278 1.00000
  Hg2 Hg 0.25000 0.63722 0.13722 1.00000
  Zr1 Zr 0.75000 0.85196 0.35196 1.00000
  Zr2 Zr 0.25000 0.14804 0.64804 1.00000
Get direct link