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Zr8Hg6P

Alexandria ALEX

Alex-ID: agm072801580 · Space group: R-3 (#148)

Basic Information

Formula
Zr8Hg6P
Alex-ID
agm072801580
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
336.98
ų
Cell a
7.2984
Å
Cell b
7.2984
Å
Cell c
7.2984
Å
α angle
71.02
°
β angle
71.02
°
γ angle
71.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr8Hg6P
Zr
8.00 · 53.3%
Hg
6.00 · 40.0%
P
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
-0.2411
eV/atom
Corrected total energy
-79.5773
eV
Raw total energy
-79.5773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_179_spg148

Decomposition

Zr7P4 ZrHg Zr3Hg

Computed at

2024-10-07 03:56:43.057068

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: agm072801580).

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 agm072801580
data_agm072801580
_cell_length_a     7.29837
_cell_length_b     7.29837
_cell_length_c     7.29837
_cell_angle_alpha  71.01585
_cell_angle_beta   71.01585
_cell_angle_gamma  71.01585
_cell_volume       336.98252
_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 0.74494 0.74494 0.74494 1.00000
  Zr2 Zr 0.25506 0.25506 0.25506 1.00000
  Zr3 Zr 0.11789 0.65843 0.92511 1.00000
  Zr4 Zr 0.65843 0.92511 0.11789 1.00000
  Zr5 Zr 0.92511 0.11789 0.65843 1.00000
  Zr6 Zr 0.88211 0.34157 0.07489 1.00000
  Zr7 Zr 0.34157 0.07489 0.88211 1.00000
  Zr8 Zr 0.07489 0.88211 0.34157 1.00000
  Hg1 Hg 0.84618 0.55757 0.38344 1.00000
  Hg2 Hg 0.55757 0.38344 0.84618 1.00000
  Hg3 Hg 0.38344 0.84618 0.55757 1.00000
  Hg4 Hg 0.15382 0.44243 0.61656 1.00000
  Hg5 Hg 0.44243 0.61656 0.15382 1.00000
  Hg6 Hg 0.61656 0.15382 0.44243 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
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