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SrPm(InHg)2

Alexandria ALEX

Alex-ID: agm053012425 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
SrPm(InHg)2
Alex-ID
agm053012425
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
170.54
ų
Cell a
5.0055
Å
Cell b
5.0055
Å
Cell c
7.8595
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPm(InHg)2
Sr
1.00 · 16.7%
Pm
1.00 · 16.7%
In
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-0.4422
eV/atom
Corrected total energy
-15.3544
eV
Raw total energy
-15.3544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2805
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

SrHg2 PmIn3 Pm3In5

Computed at

2025-04-16 18:12:59

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: agm053012425).

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 agm053012425
data_agm053012425
_cell_length_a     5.00553
_cell_length_b     5.00553
_cell_length_c     7.85948
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       170.53939
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  In1 In 0.66667 0.33333 0.28324 1.00000
  In2 In 0.33333 0.66667 0.71676 1.00000
  Hg1 Hg 0.66667 0.33333 0.71314 1.00000
  Hg2 Hg 0.33333 0.66667 0.28686 1.00000
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