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Pr2Sm2Hg

Alexandria ALEX

Alex-ID: agm034271867 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr2Sm2Hg
Alex-ID
agm034271867
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
162.38
ų
Cell a
11.9857
Å
Cell b
11.9857
Å
Cell c
11.9857
Å
α angle
162.11
°
β angle
162.11
°
γ angle
25.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm2Hg
Pr
2.00 · 40.0%
Sm
2.00 · 40.0%
Hg
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-0.1595
eV/atom
Corrected total energy
-20.1731
eV
Raw total energy
-20.1731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
5.9036
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C2_417_spg65

Decomposition

Sm2Hg Pr

Computed at

2025-04-15 21:18:23

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: agm034271867).

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 agm034271867
data_agm034271867
_cell_length_a     11.98569
_cell_length_b     11.98569
_cell_length_c     11.98569
_cell_angle_alpha  162.11293
_cell_angle_beta   162.11293
_cell_angle_gamma  25.40104
_cell_volume       162.38068
_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 0.58808 0.58808 0.00000 1.00000
  Pr2 Pr 0.41192 0.41192 0.00000 1.00000
  Sm1 Sm 0.80287 0.80287 0.00000 1.00000
  Sm2 Sm 0.19713 0.19713 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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