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Pr6Ga3Hg

Alexandria ALEX

Alex-ID: agm003580378 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Pr6Ga3Hg
Alex-ID
agm003580378
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
615.14
ų
Cell a
7.9692
Å
Cell b
8.1931
Å
Cell c
9.4261
Å
α angle
90.00
°
β angle
91.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Ga3Hg
Pr
12.00 · 60.0%
Ga
6.00 · 30.0%
Hg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1642
eV/atom
Formation energy
-0.2822
eV/atom
Corrected total energy
-81.9490
eV
Raw total energy
-81.9490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.4432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_18_spg14

Decomposition

Pr5Ga3 Pr2Hg PrGa

Computed at

2022-03-29 06:07:31.042131

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: agm003580378).

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 agm003580378
data_agm003580378
_cell_length_a     7.96918
_cell_length_b     8.19311
_cell_length_c     9.42609
_cell_angle_alpha  90.00000
_cell_angle_beta   91.83745
_cell_angle_gamma  90.00000
_cell_volume       615.13560
_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 0.65157 0.17250 0.93352 1.00000
  Pr2 Pr 0.67100 0.16071 0.57163 1.00000
  Pr3 Pr 0.73746 0.39568 0.24488 1.00000
  Pr4 Pr 0.26254 0.60432 0.75512 1.00000
  Pr5 Pr 0.32900 0.83929 0.42837 1.00000
  Pr6 Pr 0.34843 0.82750 0.06648 1.00000
  Pr7 Pr 0.15157 0.32750 0.43352 1.00000
  Pr8 Pr 0.17100 0.33929 0.07163 1.00000
  Pr9 Pr 0.23746 0.10432 0.74488 1.00000
  Pr10 Pr 0.76254 0.89568 0.25512 1.00000
  Pr11 Pr 0.82900 0.66071 0.92837 1.00000
  Pr12 Pr 0.84843 0.67250 0.56648 1.00000
  Ga1 Ga 0.54893 0.86187 0.75004 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Ga3 Ga 0.45107 0.13813 0.24996 1.00000
  Ga4 Ga 0.04893 0.63813 0.25004 1.00000
  Ga5 Ga 0.00000 0.00000 0.50000 1.00000
  Ga6 Ga 0.95107 0.36187 0.74996 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
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