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Pr6AgHg6

Alexandria ALEX

Alex-ID: agm003694792 · Space group: P6/mmm (#191)

Basic Information

Formula
Pr6AgHg6
Alex-ID
agm003694792
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
388.40
ų
Cell a
6.4699
Å
Cell b
6.4699
Å
Cell c
10.7140
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6AgHg6
Pr
6.00 · 46.2%
Ag
1.00 · 7.7%
Hg
6.00 · 46.2%

Energy & Stability

Energy above hull
0.2122
eV/atom
Formation energy
-0.2096
eV/atom
Corrected total energy
-36.4459
eV
Raw total energy
-36.4459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
16.9092
Total magnetisation
1.4875
μB

Additional Information

Prototype ID

AB6C6_4_spg191

Decomposition

PrAgHg PrHg

Computed at

2022-04-13 09:29:13.791456

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: agm003694792).

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 agm003694792
data_agm003694792
_cell_length_a     6.46985
_cell_length_b     6.46985
_cell_length_c     10.71399
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99891
_cell_volume       388.39634
_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
  Pr1 Pr 0.00000 0.00000 0.69647 1.00000
  Pr2 Pr 0.00000 0.00000 0.30353 1.00000
  Pr3 Pr 0.33333 0.66667 0.00000 1.00000
  Pr4 Pr 0.66667 0.33333 0.00000 1.00000
  Pr5 Pr 0.33333 0.66667 0.50000 1.00000
  Pr6 Pr 0.66667 0.33333 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.75275 1.00000
  Hg2 Hg 0.50000 0.00000 0.75275 1.00000
  Hg3 Hg 0.50000 0.50000 0.75275 1.00000
  Hg4 Hg 0.50000 0.00000 0.24725 1.00000
  Hg5 Hg 0.00000 0.50000 0.24725 1.00000
  Hg6 Hg 0.50000 0.50000 0.24725 1.00000
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