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Pr2SmHg4

Alexandria ALEX

Alex-ID: agm005846292 · Space group: R-3m (#166)

Basic Information

Formula
Pr2SmHg4
Alex-ID
agm005846292
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
214.32
ų
Cell a
5.2334
Å
Cell b
5.2334
Å
Cell c
9.5276
Å
α angle
74.06
°
β angle
74.06
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2SmHg4
Pr
2.00 · 28.6%
Sm
1.00 · 14.3%
Hg
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1340
eV/atom
Formation energy
-0.3052
eV/atom
Corrected total energy
-17.8716
eV
Raw total energy
-17.8716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3785
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_112_spg166

Decomposition

Sm3Hg4 Pr3Hg4

Computed at

2023-10-14 14:51:24

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: agm005846292).

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 agm005846292
data_agm005846292
_cell_length_a     5.23340
_cell_length_b     5.23340
_cell_length_c     9.52763
_cell_angle_alpha  74.05924
_cell_angle_beta   74.05923
_cell_angle_gamma  60.00001
_cell_volume       214.32204
_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 0.75647 0.75647 0.73058 1.00000
  Pr2 Pr 0.24353 0.24353 0.26942 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.87370 0.87370 0.37891 1.00000
  Hg2 Hg 0.12630 0.12630 0.62109 1.00000
  Hg3 Hg 0.62775 0.62775 0.11675 1.00000
  Hg4 Hg 0.37225 0.37225 0.88325 1.00000
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