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AlHg3PSBr4

Alexandria ALEX

Alex-ID: agm010951665 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
AlHg3PSBr4
Alex-ID
agm010951665
Elements
5
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
638.42
ų
Cell a
7.5577
Å
Cell b
7.5576
Å
Cell c
12.9067
Å
α angle
89.99
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlHg3PSBr4
Al
2.00 · 10.0%
Hg
6.00 · 30.0%
P
2.00 · 10.0%
S
2.00 · 10.0%
Br
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.6431
eV/atom
Corrected total energy
-54.9771
eV
Raw total energy
-53.6502
eV

Electronic Structure

Indirect band gap
2.7671
eV
Direct band gap
2.9384
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E4_8_spg186

Decomposition

HgBr AlPS4 Al4Hg11(PBr4)4 HgPS3 AlBr3

Computed at

2024-12-16 18:13:31

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: agm010951665).

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 agm010951665
data_agm010951665
_cell_length_a     7.55767
_cell_length_b     7.55755
_cell_length_c     12.90672
_cell_angle_alpha  89.99475
_cell_angle_beta   90.00151
_cell_angle_gamma  120.00153
_cell_volume       638.42356
_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
  Al1 Al 0.99993 0.00004 0.26210 1.00000
  Al2 Al 0.99999 0.00023 0.76223 1.00000
  Hg1 Hg 0.50400 0.00763 0.46659 1.00000
  Hg2 Hg 0.50401 0.49560 0.46661 1.00000
  Hg3 Hg 0.99198 0.49557 0.46662 1.00000
  Hg4 Hg 0.49606 0.99213 0.96653 1.00000
  Hg5 Hg 0.49609 0.50415 0.96649 1.00000
  Hg6 Hg 0.00809 0.50413 0.96652 1.00000
  P1 P 0.66665 0.33292 0.55730 1.00000
  P2 P 0.33341 0.66676 0.05719 1.00000
  S1 S 0.33332 0.66628 0.38551 1.00000
  S2 S 0.66676 0.33348 0.88541 1.00000
  Br1 Br 0.33774 0.16909 0.20946 1.00000
  Br2 Br 0.83100 0.66234 0.20930 1.00000
  Br3 Br 0.83100 0.16908 0.20969 1.00000
  Br4 Br 0.66212 0.83115 0.70969 1.00000
  Br5 Br 0.16883 0.33795 0.70941 1.00000
  Br6 Br 0.16883 0.83122 0.70969 1.00000
  Br7 Br 0.99999 0.99965 0.44464 1.00000
  Br8 Br 0.00019 0.00057 0.94475 1.00000
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