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ZrHgSe2

Alexandria ALEX

Alex-ID: agm003144653 · Space group: P-3m1 (#164)

Basic Information

Formula
ZrHgSe2
Alex-ID
agm003144653
Elements
3
Sites
16
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
494.99
ų
Cell a
21.1222
Å
Cell b
3.7906
Å
Cell c
6.5621
Å
α angle
90.00
°
β angle
109.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrHgSe2
Se
8.00 · 50.0%
Hg
4.00 · 25.0%
Zr
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0311
eV/atom
Formation energy
-0.9677
eV/atom
Corrected total energy
-79.0440
eV
Raw total energy
-79.0440
eV

Electronic Structure

Indirect band gap
0.2239
eV
Direct band gap
0.3367
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2553_spg12

Decomposition

ZrSe2 Hg

Computed at

2015-10-13 15:34:36

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: agm003144653).

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 agm003144653
data_agm003144653
_cell_length_a     21.12218
_cell_length_b     3.79061
_cell_length_c     6.56208
_cell_angle_alpha  90.00000
_cell_angle_beta   109.58809
_cell_angle_gamma  90.00000
_cell_volume       494.99273
_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 0.91963 0.75000 0.82990 1.00000
  Se2 Se 0.08037 0.25000 0.17010 1.00000
  Se3 Se 0.58037 0.25000 0.67010 1.00000
  Se4 Se 0.41963 0.75000 0.32990 1.00000
  Se5 Se 0.08040 0.75000 0.67006 1.00000
  Se6 Se 0.91960 0.25000 0.32994 1.00000
  Se7 Se 0.41960 0.25000 0.82994 1.00000
  Se8 Se 0.58040 0.75000 0.17006 1.00000
  Hg1 Hg 0.25005 0.25000 0.00244 1.00000
  Hg2 Hg 0.74995 0.75000 0.99756 1.00000
  Hg3 Hg 0.24995 0.75000 0.49756 1.00000
  Hg4 Hg 0.75005 0.25000 0.50244 1.00000
  Zr1 Zr 0.50002 0.25000 0.25004 1.00000
  Zr2 Zr 0.49998 0.75000 0.74996 1.00000
  Zr3 Zr 0.99998 0.75000 0.24996 1.00000
  Zr4 Zr 0.00002 0.25000 0.75004 1.00000
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