Navigation

HEAS Data Platform · Materials Science Database

SrPrHg

Alexandria ALEX

Alex-ID: agm005676254 · Space group: Cmcm (#63)

Basic Information

Formula
SrPrHg
Alex-ID
agm005676254
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
205.18
ų
Cell a
3.9479
Å
Cell b
5.7295
Å
Cell c
9.2834
Å
α angle
90.00
°
β angle
102.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPrHg
Sr
2.00 · 33.3%
Pr
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
-0.3199
eV/atom
Corrected total energy
-15.5883
eV
Raw total energy
-15.5883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
4.7160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_284_spg63

Decomposition

Pr2Hg Sr4Hg3 Pr

Computed at

2023-06-18 11:42:52.146901

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: agm005676254).

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 agm005676254
data_agm005676254
_cell_length_a     3.94795
_cell_length_b     5.72948
_cell_length_c     9.28336
_cell_angle_alpha  89.99940
_cell_angle_beta   102.27687
_cell_angle_gamma  90.00001
_cell_volume       205.18465
_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 0.57622 0.25016 0.15245 1.00000
  Sr2 Sr 0.42378 0.74984 0.84755 1.00000
  Pr1 Pr 0.72454 0.75003 0.44908 1.00000
  Pr2 Pr 0.27546 0.24997 0.55092 1.00000
  Hg1 Hg 0.91502 0.24969 0.83004 1.00000
  Hg2 Hg 0.08498 0.75031 0.16996 1.00000
Get direct link