Navigation

HEAS Data Platform · Materials Science Database

Zr6SnHg5

Alexandria ALEX

Alex-ID: agm006089221 · Space group: Cmmm (#65)

Basic Information

Formula
Zr6SnHg5
Alex-ID
agm006089221
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
259.96
ų
Cell a
4.4984
Å
Cell b
8.5360
Å
Cell c
7.1338
Å
α angle
90.00
°
β angle
71.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6SnHg5
Sn
1.00 · 8.3%
Zr
6.00 · 50.0%
Hg
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.2115
eV/atom
Corrected total energy
-59.6348
eV
Raw total energy
-59.6348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
11.8784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_51_spg65

Decomposition

Zr5Sn3 Hg ZrHg

Computed at

2023-09-13 11:16:25.810241

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: agm006089221).

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 agm006089221
data_agm006089221
_cell_length_a     4.49844
_cell_length_b     8.53603
_cell_length_c     7.13383
_cell_angle_alpha  90.00001
_cell_angle_beta   71.62171
_cell_angle_gamma  90.00005
_cell_volume       259.95910
_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
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.83348 0.74971 0.33303 1.00000
  Zr2 Zr 0.83349 0.25029 0.33303 1.00000
  Zr3 Zr 0.50001 0.24944 0.00000 1.00000
  Zr4 Zr 0.49999 0.75056 1.00000 1.00000
  Zr5 Zr 0.16651 0.74971 0.66697 1.00000
  Zr6 Zr 0.16652 0.25029 0.66697 1.00000
  Hg1 Hg 0.66672 0.50000 0.66656 1.00000
  Hg2 Hg 0.33025 0.00000 0.33949 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.66975 1.00000 0.66051 1.00000
  Hg5 Hg 0.33328 0.50000 0.33344 1.00000
Get direct link