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Zr6In3Hg

Alexandria ALEX

Alex-ID: agm006089078 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Zr6In3Hg
Alex-ID
agm006089078
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
447.54
ų
Cell a
5.1648
Å
Cell b
8.5701
Å
Cell c
10.9966
Å
α angle
113.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6In3Hg
Zr
12.00 · 60.0%
In
6.00 · 30.0%
Hg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0599
eV/atom
Formation energy
-0.1896
eV/atom
Corrected total energy
-123.7086
eV
Raw total energy
-123.7086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
15.1983
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_322_spg11

Decomposition

Zr6InHg ZrIn Zr2InHg

Computed at

2023-09-23 22:42:37

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: agm006089078).

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 agm006089078
data_agm006089078
_cell_length_a     5.16478
_cell_length_b     8.57007
_cell_length_c     10.99662
_cell_angle_alpha  113.15033
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       447.54468
_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 0.25000 0.44811 0.07112 1.00000
  Zr2 Zr 0.75000 0.55189 0.92888 1.00000
  Zr3 Zr 0.25000 0.15196 0.17158 1.00000
  Zr4 Zr 0.75000 0.84804 0.82842 1.00000
  Zr5 Zr 0.25000 0.65477 0.67408 1.00000
  Zr6 Zr 0.75000 0.34523 0.32592 1.00000
  Zr7 Zr 0.25000 0.24541 0.47012 1.00000
  Zr8 Zr 0.75000 0.75459 0.52988 1.00000
  Zr9 Zr 0.25000 0.84524 0.27240 1.00000
  Zr10 Zr 0.75000 0.15476 0.72760 1.00000
  Zr11 Zr 0.25000 0.05498 0.86498 1.00000
  Zr12 Zr 0.75000 0.94502 0.13502 1.00000
  In1 In 0.25000 0.54644 0.37239 1.00000
  In2 In 0.75000 0.45356 0.62761 1.00000
  In3 In 0.25000 0.36271 0.77578 1.00000
  In4 In 0.75000 0.63729 0.22422 1.00000
  In5 In 0.25000 0.76839 0.97414 1.00000
  In6 In 0.75000 0.23161 0.02586 1.00000
  Hg1 Hg 0.25000 0.95694 0.57292 1.00000
  Hg2 Hg 0.75000 0.04306 0.42708 1.00000
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