Navigation

HEAS Data Platform · Materials Science Database

Sr2PrHg3

Alexandria ALEX

Alex-ID: agm017011344 · Space group: Imma (#74)

Basic Information

Formula
Sr2PrHg3
Alex-ID
agm017011344
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
369.80
ų
Cell a
9.6836
Å
Cell b
9.6836
Å
Cell c
9.6836
Å
α angle
146.52
°
β angle
131.85
°
γ angle
59.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2PrHg3
Sr
4.00 · 33.3%
Pr
2.00 · 16.7%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-0.4824
eV/atom
Corrected total energy
-24.2799
eV
Raw total energy
-24.2799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
8.7797
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4613_spg9

Decomposition

SrPr2Hg3 Sr3PrHg4

Computed at

2025-02-28 20:12:04

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: agm017011344).

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 agm017011344
data_agm017011344
_cell_length_a     9.68364
_cell_length_b     9.68364
_cell_length_c     9.68364
_cell_angle_alpha  146.51513
_cell_angle_beta   131.85046
_cell_angle_gamma  59.91924
_cell_volume       369.79856
_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 0.91894 0.66894 0.25000 1.00000
  Sr2 Sr 0.24435 0.99435 0.25000 1.00000
  Sr3 Sr 0.08106 0.33106 0.75000 1.00000
  Sr4 Sr 0.75565 0.00565 0.75000 1.00000
  Pr1 Pr 0.58731 0.33731 0.25000 1.00000
  Pr2 Pr 0.41269 0.66269 0.75000 1.00000
  Hg1 Hg 0.64858 0.17005 0.47853 1.00000
  Hg2 Hg 0.80848 0.82995 0.97853 1.00000
  Hg3 Hg 0.00000 0.50000 0.50000 1.00000
  Hg4 Hg 0.35142 0.82995 0.52147 1.00000
  Hg5 Hg 0.50000 0.50000 0.00000 1.00000
  Hg6 Hg 0.19152 0.17005 0.02147 1.00000
Get direct link