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Zr6PaHg5

Alexandria ALEX

Alex-ID: agm006117119 · Space group: Immm (#71)

Basic Information

Formula
Zr6PaHg5
Alex-ID
agm006117119
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
264.64
ų
Cell a
4.7714
Å
Cell b
8.4719
Å
Cell c
8.4719
Å
α angle
114.91
°
β angle
106.36
°
γ angle
106.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6PaHg5
Pa
1.00 · 8.3%
Hg
5.00 · 41.7%
Zr
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-0.0847
eV/atom
Corrected total energy
-63.6092
eV
Raw total energy
-63.6092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5313
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Zr3Hg Pa ZrHg

Computed at

2023-09-13 09:28:53.547185

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: agm006117119).

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 agm006117119
data_agm006117119
_cell_length_a     4.77142
_cell_length_b     8.47187
_cell_length_c     8.47186
_cell_angle_alpha  114.91002
_cell_angle_beta   106.35633
_cell_angle_gamma  106.35633
_cell_volume       264.64234
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.17023 0.82977 1.00000
  Hg2 Hg 1.00000 0.33414 0.66586 1.00000
  Hg3 Hg 0.50000 0.50000 0.50000 1.00000
  Hg4 Hg 0.00000 0.66586 0.33414 1.00000
  Hg5 Hg 0.50000 0.82977 0.17023 1.00000
  Zr1 Zr 0.24410 0.07969 0.40848 1.00000
  Zr2 Zr 0.75590 0.59152 0.92031 1.00000
  Zr3 Zr 0.74844 0.24842 0.24842 1.00000
  Zr4 Zr 0.25156 0.75158 0.75158 1.00000
  Zr5 Zr 0.24410 0.40848 0.07969 1.00000
  Zr6 Zr 0.75590 0.92031 0.59152 1.00000
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