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Zr6Hg2B

Alexandria ALEX

Alex-ID: agm097904360 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Zr6Hg2B
Alex-ID
agm097904360
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
189.62
ų
Cell a
4.5988
Å
Cell b
4.5988
Å
Cell c
8.9657
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6Hg2B
Zr
6.00 · 66.7%
Hg
2.00 · 22.2%
B
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1041
eV/atom
Formation energy
-0.1983
eV/atom
Corrected total energy
-60.4727
eV
Raw total energy
-60.4727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8043
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

ZrHg Zr3Hg ZrB2

Computed at

2025-04-06 17:32:25

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: agm097904360).

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 agm097904360
data_agm097904360
_cell_length_a     4.59879
_cell_length_b     4.59879
_cell_length_c     8.96574
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       189.61504
_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 0.50000 0.50000 0.74028 1.00000
  Zr2 Zr 0.50000 0.50000 0.25972 1.00000
  Zr3 Zr 0.00000 0.50000 0.00000 1.00000
  Zr4 Zr 0.00000 0.50000 0.50000 1.00000
  Zr5 Zr 0.50000 0.00000 0.00000 1.00000
  Zr6 Zr 0.50000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.75358 1.00000
  Hg2 Hg 0.00000 0.00000 0.24642 1.00000
  B1 B 0.50000 0.50000 0.00000 1.00000
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