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Sr3(HgP)4

Alexandria ALEX

Alex-ID: agm009983191 · Space group: P-1 (#2)

Basic Information

Formula
Sr3(HgP)4
Alex-ID
agm009983191
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
317.62
ų
Cell a
4.2852
Å
Cell b
4.4664
Å
Cell c
16.7565
Å
α angle
96.31
°
β angle
94.26
°
γ angle
91.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(HgP)4
Sr
3.00 · 27.3%
Hg
4.00 · 36.4%
P
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1501
eV/atom
Formation energy
-0.4593
eV/atom
Corrected total energy
-33.2042
eV
Raw total energy
-33.2042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1039
eV
DOS at Fermi level
1.6646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_77_spg2

Decomposition

Sr3P4 Hg

Computed at

2024-03-07 14:32:44.004446

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: agm009983191).

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 agm009983191
data_agm009983191
_cell_length_a     4.28517
_cell_length_b     4.46642
_cell_length_c     16.75645
_cell_angle_alpha  96.30704
_cell_angle_beta   94.26077
_cell_angle_gamma  91.85777
_cell_volume       317.61958
_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 0.41259 0.80844 0.67542 1.00000
  Sr2 Sr 0.58741 0.19156 0.32458 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.77296 0.39023 0.83072 1.00000
  Hg2 Hg 0.76423 0.26091 0.52817 1.00000
  Hg3 Hg 0.23577 0.73909 0.47183 1.00000
  Hg4 Hg 0.22704 0.60977 0.16928 1.00000
  P1 P 0.40288 0.50791 0.93647 1.00000
  P2 P 0.59712 0.49209 0.06353 1.00000
  P3 P 0.06817 0.68930 0.30631 1.00000
  P4 P 0.93183 0.31070 0.69369 1.00000
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