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PmSm5Hg

Alexandria ALEX

Alex-ID: agm003761237 · Space group: C2/c (#15)

Basic Information

Formula
PmSm5Hg
Alex-ID
agm003761237
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
453.17
ų
Cell a
6.1033
Å
Cell b
6.1033
Å
Cell c
12.4200
Å
α angle
81.87
°
β angle
81.87
°
γ angle
87.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm5Hg
Pm
2.00 · 14.3%
Sm
10.00 · 71.4%
Hg
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1208
eV/atom
Formation energy
-0.0149
eV/atom
Corrected total energy
-57.6667
eV
Raw total energy
-57.6667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0353
eV
DOS at Fermi level
17.2503
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_340_spg15

Decomposition

Sm2Hg PmSm2 Sm

Computed at

2022-04-19 19:42:59.785741

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: agm003761237).

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 agm003761237
data_agm003761237
_cell_length_a     6.10334
_cell_length_b     6.10334
_cell_length_c     12.41996
_cell_angle_alpha  81.86843
_cell_angle_beta   81.86843
_cell_angle_gamma  87.08817
_cell_volume       453.17291
_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 0.35765 0.64235 0.25000 1.00000
  Pm2 Pm 0.64235 0.35765 0.75000 1.00000
  Sm1 Sm 0.88658 0.54996 0.13372 1.00000
  Sm2 Sm 0.21599 0.48603 0.56999 1.00000
  Sm3 Sm 0.54996 0.88658 0.63372 1.00000
  Sm4 Sm 0.96809 0.03191 0.25000 1.00000
  Sm5 Sm 0.51397 0.78401 0.93001 1.00000
  Sm6 Sm 0.48603 0.21599 0.06999 1.00000
  Sm7 Sm 0.03191 0.96809 0.75000 1.00000
  Sm8 Sm 0.45004 0.11342 0.36628 1.00000
  Sm9 Sm 0.78401 0.51397 0.43001 1.00000
  Sm10 Sm 0.11342 0.45004 0.86628 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
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