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SrPr3Hg4

Alexandria ALEX

Alex-ID: agm005974652 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
SrPr3Hg4
Alex-ID
agm005974652
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
472.30
ų
Cell a
5.4798
Å
Cell b
7.8614
Å
Cell c
10.9636
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPr3Hg4
Pr
6.00 · 37.5%
Sr
2.00 · 12.5%
Hg
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-0.4480
eV/atom
Corrected total energy
-42.1388
eV
Raw total energy
-42.1388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
13.9643
Total magnetisation
1.1694
μB

Additional Information

Prototype ID

AB3C4_767_spg123

Decomposition

SrPr3Hg4

Computed at

2023-10-06 08:55:23.831381

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: agm005974652).

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 agm005974652
data_agm005974652
_cell_length_a     5.47980
_cell_length_b     7.86142
_cell_length_c     10.96360
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       472.30125
_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 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Pr3 Pr 0.49917 0.00000 0.75000 1.00000
  Pr4 Pr 0.50083 0.00000 0.25000 1.00000
  Pr5 Pr 0.49948 0.50000 0.75000 1.00000
  Pr6 Pr 0.50052 0.50000 0.25000 1.00000
  Sr1 Sr 0.00000 0.50000 0.00000 1.00000
  Sr2 Sr 0.00000 0.50000 0.50000 1.00000
  Hg1 Hg 0.50000 0.75545 0.00000 1.00000
  Hg2 Hg 0.50000 0.75545 0.50000 1.00000
  Hg3 Hg 0.50000 0.24455 0.00000 1.00000
  Hg4 Hg 0.50000 0.24455 0.50000 1.00000
  Hg5 Hg 0.99914 0.75545 0.75000 1.00000
  Hg6 Hg 0.00086 0.75545 0.25000 1.00000
  Hg7 Hg 0.00086 0.24455 0.25000 1.00000
  Hg8 Hg 0.99914 0.24455 0.75000 1.00000
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