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PmSm4Hg7

Alexandria ALEX

Alex-ID: agm003669748 · Space group: C2/m (#12)

Basic Information

Formula
PmSm4Hg7
Alex-ID
agm003669748
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
343.74
ų
Cell a
5.6447
Å
Cell b
9.8676
Å
Cell c
7.0343
Å
α angle
81.89
°
β angle
66.35
°
γ angle
73.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm4Hg7
Pm
1.00 · 8.3%
Sm
4.00 · 33.3%
Hg
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1452
eV/atom
Formation energy
-0.2896
eV/atom
Corrected total energy
-29.6463
eV
Raw total energy
-29.6463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Sm3Hg4 Pm3Hg5

Computed at

2022-04-20 13:10:09.791125

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: agm003669748).

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 agm003669748
data_agm003669748
_cell_length_a     5.64469
_cell_length_b     9.86759
_cell_length_c     7.03427
_cell_angle_alpha  81.88664
_cell_angle_beta   66.34505
_cell_angle_gamma  73.38007
_cell_volume       343.73653
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.58161 0.22294 0.61384 1.00000
  Sm2 Sm 0.41839 0.77706 0.38616 1.00000
  Sm3 Sm 0.74104 0.67168 0.84625 1.00000
  Sm4 Sm 0.25896 0.32832 0.15375 1.00000
  Hg1 Hg 0.79326 0.91260 0.50088 1.00000
  Hg2 Hg 0.20674 0.08740 0.49912 1.00000
  Hg3 Hg 0.07430 0.66794 0.18345 1.00000
  Hg4 Hg 0.92570 0.33206 0.81655 1.00000
  Hg5 Hg 0.36142 0.53804 0.73911 1.00000
  Hg6 Hg 0.50000 0.00000 0.00000 1.00000
  Hg7 Hg 0.63858 0.46196 0.26089 1.00000
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