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HEAS Data Platform · Materials Science Database

Sr2PmHg3

Alexandria ALEX

Alex-ID: agm034863002 · Space group: Cmmm (#65)

Basic Information

Formula
Sr2PmHg3
Alex-ID
agm034863002
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
182.08
ų
Cell a
8.7987
Å
Cell b
8.7987
Å
Cell c
3.9397
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2PmHg3
Sr
2.00 · 33.3%
Pm
1.00 · 16.7%
Hg
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-0.4764
eV/atom
Corrected total energy
-12.0710
eV
Raw total energy
-12.0710
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8450
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5283_spg1

Decomposition

SrPm2Hg3 SrHg

Computed at

2025-04-15 09:45:08

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: agm034863002).

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 agm034863002
data_agm034863002
_cell_length_a     8.79868
_cell_length_b     8.79868
_cell_length_c     3.93973
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.34669
_cell_volume       182.07732
_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 0.16906 0.83094 0.50000 1.00000
  Sr2 Sr 0.83094 0.16906 0.50000 1.00000
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.65678 0.34322 0.00000 1.00000
  Hg3 Hg 0.34322 0.65678 0.00000 1.00000
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