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SrPr5Hg6

Alexandria ALEX

Alex-ID: agm006116584 · Space group: Cmmm (#65)

Basic Information

Formula
SrPr5Hg6
Alex-ID
agm006116584
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
351.74
ų
Cell a
5.4888
Å
Cell b
7.7838
Å
Cell c
8.6832
Å
α angle
90.00
°
β angle
71.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPr5Hg6
Pr
5.00 · 41.7%
Sr
1.00 · 8.3%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-0.4437
eV/atom
Corrected total energy
-33.0998
eV
Raw total energy
-33.0998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
11.9728
Total magnetisation
1.5799
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

SrPr3Hg4 PrHg

Computed at

2023-09-18 21:33:05.918599

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: agm006116584).

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 agm006116584
data_agm006116584
_cell_length_a     5.48875
_cell_length_b     7.78384
_cell_length_c     8.68322
_cell_angle_alpha  89.99995
_cell_angle_beta   71.46738
_cell_angle_gamma  89.99989
_cell_volume       351.74048
_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 0.66585 0.50000 0.66832 1.00000
  Pr2 Pr 0.33445 0.00000 0.33085 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.66555 1.00000 0.66915 1.00000
  Pr5 Pr 0.33415 0.50000 0.33168 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.83036 0.74756 0.33947 1.00000
  Hg2 Hg 0.83036 0.25244 0.33947 1.00000
  Hg3 Hg 0.50002 0.25590 0.00000 1.00000
  Hg4 Hg 0.49998 0.74410 1.00000 1.00000
  Hg5 Hg 0.16964 0.74756 0.66053 1.00000
  Hg6 Hg 0.16964 0.25244 0.66053 1.00000
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