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SrPr2Hg3

Alexandria ALEX

Alex-ID: agm034842447 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
SrPr2Hg3
Alex-ID
agm034842447
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
178.76
ų
Cell a
8.7483
Å
Cell b
8.7483
Å
Cell c
3.8771
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPr2Hg3
Sr
1.00 · 16.7%
Pr
2.00 · 33.3%
Hg
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.4564
eV/atom
Corrected total energy
-15.0788
eV
Raw total energy
-15.0788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
5.2420
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_110_spg71

Decomposition

SrPr2Hg3

Computed at

2024-11-09 01:21:51.031406

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: agm034842447).

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 agm034842447
data_agm034842447
_cell_length_a     8.74834
_cell_length_b     8.74834
_cell_length_c     3.87708
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.95586
_cell_volume       178.75675
_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
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.16425 0.83575 0.00000 1.00000
  Pr2 Pr 0.83575 0.16425 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.67359 0.32641 0.50000 1.00000
  Hg3 Hg 0.32641 0.67359 0.50000 1.00000
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