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Pr6HgGe2I3

Alexandria ALEX

Alex-ID: agm004595652 · Space group: C2/m (#12)

Basic Information

Formula
Pr6HgGe2I3
Alex-ID
agm004595652
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
390.66
ų
Cell a
7.7153
Å
Cell b
7.7153
Å
Cell c
8.0036
Å
α angle
99.22
°
β angle
99.22
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6HgGe2I3
Pr
6.00 · 50.0%
Hg
1.00 · 8.3%
Ge
2.00 · 16.7%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0645
eV/atom
Formation energy
-0.8861
eV/atom
Corrected total energy
-53.5826
eV
Raw total energy
-53.5826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Pr2GeI Pr2Hg Pr3GeI3 PrHg

Computed at

2022-06-27 10:36:02.253668

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: agm004595652).

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 agm004595652
data_agm004595652
_cell_length_a     7.71533
_cell_length_b     7.71533
_cell_length_c     8.00361
_cell_angle_alpha  99.22389
_cell_angle_beta   99.22389
_cell_angle_gamma  120.03382
_cell_volume       390.66378
_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 0.93061 0.58649 0.78954 1.00000
  Pr2 Pr 0.72599 0.72599 0.20997 1.00000
  Pr3 Pr 0.06939 0.41351 0.21046 1.00000
  Pr4 Pr 0.58649 0.93061 0.78954 1.00000
  Pr5 Pr 0.27401 0.27401 0.79003 1.00000
  Pr6 Pr 0.41351 0.06939 0.21046 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.33370 0.66630 0.00000 1.00000
  Ge2 Ge 0.66630 0.33370 0.00000 1.00000
  I1 I 0.16550 0.83450 0.50000 1.00000
  I2 I 0.83450 0.16550 0.50000 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
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