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PrSm3Hg

Alexandria ALEX

Alex-ID: agm005773499 · Space group: C2/m (#12)

Basic Information

Formula
PrSm3Hg
Alex-ID
agm005773499
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.29
ų
Cell a
3.7194
Å
Cell b
5.6858
Å
Cell c
15.1651
Å
α angle
89.69
°
β angle
97.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm3Hg
Pr
2.00 · 20.0%
Sm
6.00 · 60.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0372
eV/atom
Formation energy
-0.1525
eV/atom
Corrected total energy
-40.1564
eV
Raw total energy
-40.1564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
13.1718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6235_spg63

Decomposition

Sm2Hg PrSm4 Pr

Computed at

2023-07-05 13:36:44.112662

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: agm005773499).

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 agm005773499
data_agm005773499
_cell_length_a     3.71945
_cell_length_b     5.68580
_cell_length_c     15.16515
_cell_angle_alpha  89.68933
_cell_angle_beta   97.04400
_cell_angle_gamma  90.00000
_cell_volume       318.28767
_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 0.73334 0.75116 0.46668 1.00000
  Pr2 Pr 0.26666 0.24884 0.53332 1.00000
  Sm1 Sm 0.04776 0.26799 0.09552 1.00000
  Sm2 Sm 0.95224 0.73201 0.90448 1.00000
  Sm3 Sm 0.34230 0.74766 0.68461 1.00000
  Sm4 Sm 0.65770 0.25234 0.31539 1.00000
  Sm5 Sm 0.12661 0.75590 0.25322 1.00000
  Sm6 Sm 0.87339 0.24410 0.74678 1.00000
  Hg1 Hg 0.54073 0.77802 0.08146 1.00000
  Hg2 Hg 0.45927 0.22198 0.91854 1.00000
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