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Zr7Hg(BiH)2

Alexandria ALEX

Alex-ID: agm004592908 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Zr7Hg(BiH)2
Alex-ID
agm004592908
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
236.65
ų
Cell a
4.3216
Å
Cell b
4.3216
Å
Cell c
13.0436
Å
α angle
80.34
°
β angle
80.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr7Hg(BiH)2
Zr
7.00 · 58.3%
Hg
1.00 · 8.3%
Bi
2.00 · 16.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-0.3468
eV/atom
Corrected total energy
-78.6014
eV
Raw total energy
-78.6013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
8.2093
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_14_spg139

Decomposition

Zr5Bi3H Zr3Hg ZrH2

Computed at

2022-06-25 12:50:26.680722

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: agm004592908).

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 agm004592908
data_agm004592908
_cell_length_a     4.32161
_cell_length_b     4.32161
_cell_length_c     13.04364
_cell_angle_alpha  80.33987
_cell_angle_beta   80.33987
_cell_angle_gamma  90.00205
_cell_volume       236.64818
_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 0.00000 1.00000
  Zr2 Zr 0.29644 0.29644 0.40262 1.00000
  Zr3 Zr 0.70356 0.70356 0.59738 1.00000
  Zr4 Zr 0.90727 0.40708 0.18407 1.00000
  Zr5 Zr 0.40708 0.90727 0.18407 1.00000
  Zr6 Zr 0.59292 0.09273 0.81593 1.00000
  Zr7 Zr 0.09273 0.59292 0.81593 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.81706 0.81706 0.36245 1.00000
  Bi2 Bi 0.18294 0.18294 0.63755 1.00000
  H1 H 0.58363 0.58363 0.83366 1.00000
  H2 H 0.41637 0.41637 0.16634 1.00000
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