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Hg4AsPI3

Alexandria ALEX

Alex-ID: agm018300532 · Space group: Pa-3 (#205)

Alexandria Database API

Basic Information

Formula
Hg4AsPI3
Alex-ID
agm018300532
Elements
4
Sites
72
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
2,316.21
ų
Cell a
13.2310
Å
Cell b
13.2310
Å
Cell c
13.2310
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg4AsPI3
Hg
32.00 · 44.4%
As
8.00 · 11.1%
P
8.00 · 11.1%
I
24.00 · 33.3%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-0.1135
eV/atom
Corrected total energy
-137.3995
eV
Raw total energy
-137.3995
eV

Electronic Structure

Indirect band gap
0.9749
eV
Direct band gap
1.0165
eV
DOS at Fermi level
-0.5955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4_54_spg205

Decomposition

HgI Hg5(AsI2)2 Hg P

Computed at

2024-10-02 04:19:51.574540

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: agm018300532).

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 agm018300532
data_agm018300532
_cell_length_a     13.23100
_cell_length_b     13.23100
_cell_length_c     13.23100
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2316.21054
_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
  Hg1 Hg 0.72701 0.72701 0.72701 1.00000
  Hg2 Hg 0.27299 0.27299 0.27299 1.00000
  Hg3 Hg 0.77299 0.27299 0.22701 1.00000
  Hg4 Hg 0.27299 0.22701 0.77299 1.00000
  Hg5 Hg 0.22701 0.72701 0.77299 1.00000
  Hg6 Hg 0.72701 0.77299 0.22701 1.00000
  Hg7 Hg 0.22701 0.77299 0.27299 1.00000
  Hg8 Hg 0.77299 0.22701 0.72701 1.00000
  Hg9 Hg 0.51676 0.76133 0.54912 1.00000
  Hg10 Hg 0.48324 0.23867 0.45088 1.00000
  Hg11 Hg 0.98324 0.23867 0.04912 1.00000
  Hg12 Hg 0.48324 0.26133 0.95088 1.00000
  Hg13 Hg 0.54912 0.51676 0.76133 1.00000
  Hg14 Hg 0.01676 0.76133 0.95088 1.00000
  Hg15 Hg 0.51676 0.73867 0.04912 1.00000
  Hg16 Hg 0.45088 0.48324 0.23867 1.00000
  Hg17 Hg 0.01676 0.73867 0.45088 1.00000
  Hg18 Hg 0.04912 0.98324 0.23867 1.00000
  Hg19 Hg 0.98324 0.26133 0.54912 1.00000
  Hg20 Hg 0.95088 0.01676 0.76133 1.00000
  Hg21 Hg 0.95088 0.48324 0.26133 1.00000
  Hg22 Hg 0.04912 0.51676 0.73867 1.00000
  Hg23 Hg 0.45088 0.01676 0.73867 1.00000
  Hg24 Hg 0.54912 0.98324 0.26133 1.00000
  Hg25 Hg 0.76133 0.54912 0.51676 1.00000
  Hg26 Hg 0.23867 0.45088 0.48324 1.00000
  Hg27 Hg 0.26133 0.95088 0.48324 1.00000
  Hg28 Hg 0.73867 0.04912 0.51676 1.00000
  Hg29 Hg 0.73867 0.45088 0.01676 1.00000
  Hg30 Hg 0.26133 0.54912 0.98324 1.00000
  Hg31 Hg 0.23867 0.04912 0.98324 1.00000
  Hg32 Hg 0.76133 0.95088 0.01676 1.00000
  As1 As 0.94611 0.94611 0.94611 1.00000
  As2 As 0.05389 0.05389 0.05389 1.00000
  As3 As 0.55389 0.05389 0.44611 1.00000
  As4 As 0.05389 0.44611 0.55389 1.00000
  As5 As 0.44611 0.94611 0.55389 1.00000
  As6 As 0.94611 0.55389 0.44611 1.00000
  As7 As 0.44611 0.55389 0.05389 1.00000
  As8 As 0.55389 0.44611 0.94611 1.00000
  P1 P 0.61812 0.61812 0.61812 1.00000
  P2 P 0.38188 0.38188 0.38188 1.00000
  P3 P 0.88188 0.38188 0.11812 1.00000
  P4 P 0.38188 0.11812 0.88188 1.00000
  P5 P 0.11812 0.61812 0.88188 1.00000
  P6 P 0.61812 0.88188 0.11812 1.00000
  P7 P 0.11812 0.88188 0.38188 1.00000
  P8 P 0.88188 0.11812 0.61812 1.00000
  I1 I 0.68335 0.94327 0.76226 1.00000
  I2 I 0.31665 0.05673 0.23774 1.00000
  I3 I 0.81665 0.05673 0.26226 1.00000
  I4 I 0.31665 0.44327 0.73774 1.00000
  I5 I 0.76226 0.68335 0.94327 1.00000
  I6 I 0.18335 0.94327 0.73774 1.00000
  I7 I 0.68335 0.55673 0.26226 1.00000
  I8 I 0.23774 0.31665 0.05673 1.00000
  I9 I 0.18335 0.55673 0.23774 1.00000
  I10 I 0.26226 0.81665 0.05673 1.00000
  I11 I 0.81665 0.44327 0.76226 1.00000
  I12 I 0.73774 0.18335 0.94327 1.00000
  I13 I 0.73774 0.31665 0.44327 1.00000
  I14 I 0.26226 0.68335 0.55673 1.00000
  I15 I 0.23774 0.18335 0.55673 1.00000
  I16 I 0.76226 0.81665 0.44327 1.00000
  I17 I 0.94327 0.76226 0.68335 1.00000
  I18 I 0.05673 0.23774 0.31665 1.00000
  I19 I 0.44327 0.73774 0.31665 1.00000
  I20 I 0.55673 0.26226 0.68335 1.00000
  I21 I 0.55673 0.23774 0.18335 1.00000
  I22 I 0.44327 0.76226 0.81665 1.00000
  I23 I 0.05673 0.26226 0.81665 1.00000
  I24 I 0.94327 0.73774 0.18335 1.00000
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