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Pr4SmHg2

Alexandria ALEX

Alex-ID: agm024398787 · Space group: C2/m (#12)

Basic Information

Formula
Pr4SmHg2
Alex-ID
agm024398787
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.64
ų
Cell a
6.8137
Å
Cell b
6.8137
Å
Cell c
8.9636
Å
α angle
81.80
°
β angle
98.20
°
γ angle
147.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4SmHg2
Pr
4.00 · 57.1%
Sm
1.00 · 14.3%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.2515
eV/atom
Corrected total energy
-26.3417
eV
Raw total energy
-26.3417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_438_spg2

Decomposition

Sm2Hg Pr2Hg Pr

Computed at

2025-05-21 20:45:01

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: agm024398787).

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 agm024398787
data_agm024398787
_cell_length_a     6.81373
_cell_length_b     6.81373
_cell_length_c     8.96356
_cell_angle_alpha  81.80435
_cell_angle_beta   98.19565
_cell_angle_gamma  147.24829
_cell_volume       222.63800
_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 0.25739 0.74261 0.83323 1.00000
  Pr2 Pr 0.74261 0.25739 0.16677 1.00000
  Pr3 Pr 0.87482 0.12518 0.55101 1.00000
  Pr4 Pr 0.12518 0.87482 0.44899 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.44778 0.55222 0.25956 1.00000
  Hg2 Hg 0.55222 0.44778 0.74044 1.00000
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