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Sr5PmHg6

Alexandria ALEX

Alex-ID: agm006116601 · Space group: Cmmm (#65)

Basic Information

Formula
Sr5PmHg6
Alex-ID
agm006116601
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
374.45
ų
Cell a
5.5849
Å
Cell b
7.9915
Å
Cell c
8.8422
Å
α angle
90.00
°
β angle
71.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5PmHg6
Sr
5.00 · 41.7%
Hg
6.00 · 50.0%
Pm
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-0.4883
eV/atom
Corrected total energy
-21.2231
eV
Raw total energy
-21.2231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

SrPm2Hg3 SrHg

Computed at

2023-09-08 21:26:50.767973

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: agm006116601).

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 agm006116601
data_agm006116601
_cell_length_a     5.58487
_cell_length_b     7.99152
_cell_length_c     8.84222
_cell_angle_alpha  89.99997
_cell_angle_beta   71.59044
_cell_angle_gamma  89.99989
_cell_volume       374.44616
_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
  Sr1 Sr 0.66768 0.50000 0.66463 1.00000
  Sr2 Sr 0.33256 1.00000 0.33488 1.00000
  Sr3 Sr 0.00000 0.50000 0.00000 1.00000
  Sr4 Sr 0.66744 0.00000 0.66512 1.00000
  Sr5 Sr 0.33232 0.50000 0.33537 1.00000
  Hg1 Hg 0.83900 0.75779 0.32200 1.00000
  Hg2 Hg 0.83899 0.24221 0.32200 1.00000
  Hg3 Hg 0.50000 0.23566 1.00000 1.00000
  Hg4 Hg 0.50000 0.76434 0.00000 1.00000
  Hg5 Hg 0.16101 0.75779 0.67800 1.00000
  Hg6 Hg 0.16100 0.24221 0.67800 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
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