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Hg4AsPBr3

Alexandria ALEX

Alex-ID: agm018321663 · Space group: Pa-3 (#205)

Alexandria Database API

Basic Information

Formula
Hg4AsPBr3
Alex-ID
agm018321663
Elements
4
Sites
72
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
2,122.84
ų
Cell a
12.8520
Å
Cell b
12.8520
Å
Cell c
12.8520
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg4AsPBr3
Hg
32.00 · 44.4%
As
8.00 · 11.1%
P
8.00 · 11.1%
Br
24.00 · 33.3%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-0.2281
eV/atom
Corrected total energy
-148.6008
eV
Raw total energy
-148.6008
eV

Electronic Structure

Indirect band gap
1.1033
eV
Direct band gap
1.1033
eV
DOS at Fermi level
-0.2082
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4_54_spg205

Decomposition

HgBr Hg P As

Computed at

2024-09-13 12:45:21.361302

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: agm018321663).

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 agm018321663
data_agm018321663
_cell_length_a     12.85205
_cell_length_b     12.85205
_cell_length_c     12.85205
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2122.83809
_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 0.72392 0.72392 0.72392 1.00000
  Hg2 Hg 0.27608 0.27608 0.27608 1.00000
  Hg3 Hg 0.77608 0.27608 0.22392 1.00000
  Hg4 Hg 0.27608 0.22392 0.77608 1.00000
  Hg5 Hg 0.22392 0.72392 0.77608 1.00000
  Hg6 Hg 0.72392 0.77608 0.22392 1.00000
  Hg7 Hg 0.22392 0.77608 0.27608 1.00000
  Hg8 Hg 0.77608 0.22392 0.72392 1.00000
  Hg9 Hg 0.50452 0.75354 0.54034 1.00000
  Hg10 Hg 0.49548 0.24646 0.45966 1.00000
  Hg11 Hg 0.99548 0.24646 0.04034 1.00000
  Hg12 Hg 0.49548 0.25354 0.95966 1.00000
  Hg13 Hg 0.54034 0.50452 0.75354 1.00000
  Hg14 Hg 0.00452 0.75354 0.95966 1.00000
  Hg15 Hg 0.50452 0.74646 0.04034 1.00000
  Hg16 Hg 0.45966 0.49548 0.24646 1.00000
  Hg17 Hg 0.00452 0.74646 0.45966 1.00000
  Hg18 Hg 0.04034 0.99548 0.24646 1.00000
  Hg19 Hg 0.99548 0.25354 0.54034 1.00000
  Hg20 Hg 0.95966 0.00452 0.75354 1.00000
  Hg21 Hg 0.95966 0.49548 0.25354 1.00000
  Hg22 Hg 0.04034 0.50452 0.74646 1.00000
  Hg23 Hg 0.45966 0.00452 0.74646 1.00000
  Hg24 Hg 0.54034 0.99548 0.25354 1.00000
  Hg25 Hg 0.75354 0.54034 0.50452 1.00000
  Hg26 Hg 0.24646 0.45966 0.49548 1.00000
  Hg27 Hg 0.25354 0.95966 0.49548 1.00000
  Hg28 Hg 0.74646 0.04034 0.50452 1.00000
  Hg29 Hg 0.74646 0.45966 0.00452 1.00000
  Hg30 Hg 0.25354 0.54034 0.99548 1.00000
  Hg31 Hg 0.24646 0.04034 0.99548 1.00000
  Hg32 Hg 0.75354 0.95966 0.00452 1.00000
  As1 As 0.94515 0.94515 0.94515 1.00000
  As2 As 0.05485 0.05485 0.05485 1.00000
  As3 As 0.55485 0.05485 0.44515 1.00000
  As4 As 0.05485 0.44515 0.55485 1.00000
  As5 As 0.44515 0.94515 0.55485 1.00000
  As6 As 0.94515 0.55485 0.44515 1.00000
  As7 As 0.44515 0.55485 0.05485 1.00000
  As8 As 0.55485 0.44515 0.94515 1.00000
  P1 P 0.61268 0.61268 0.61268 1.00000
  P2 P 0.38732 0.38732 0.38732 1.00000
  P3 P 0.88732 0.38732 0.11268 1.00000
  P4 P 0.38732 0.11268 0.88732 1.00000
  P5 P 0.11268 0.61268 0.88732 1.00000
  P6 P 0.61268 0.88732 0.11268 1.00000
  P7 P 0.11268 0.88732 0.38732 1.00000
  P8 P 0.88732 0.11268 0.61268 1.00000
  Br1 Br 0.68429 0.93532 0.76622 1.00000
  Br2 Br 0.31571 0.06468 0.23378 1.00000
  Br3 Br 0.81571 0.06468 0.26622 1.00000
  Br4 Br 0.31571 0.43532 0.73378 1.00000
  Br5 Br 0.76622 0.68429 0.93532 1.00000
  Br6 Br 0.18429 0.93532 0.73378 1.00000
  Br7 Br 0.68429 0.56468 0.26622 1.00000
  Br8 Br 0.23378 0.31571 0.06468 1.00000
  Br9 Br 0.18429 0.56468 0.23378 1.00000
  Br10 Br 0.26622 0.81571 0.06468 1.00000
  Br11 Br 0.81571 0.43532 0.76622 1.00000
  Br12 Br 0.73378 0.18429 0.93532 1.00000
  Br13 Br 0.73378 0.31571 0.43532 1.00000
  Br14 Br 0.26622 0.68429 0.56468 1.00000
  Br15 Br 0.23378 0.18429 0.56468 1.00000
  Br16 Br 0.76622 0.81571 0.43532 1.00000
  Br17 Br 0.93532 0.76622 0.68429 1.00000
  Br18 Br 0.06468 0.23378 0.31571 1.00000
  Br19 Br 0.43532 0.73378 0.31571 1.00000
  Br20 Br 0.56468 0.26622 0.68429 1.00000
  Br21 Br 0.56468 0.23378 0.18429 1.00000
  Br22 Br 0.43532 0.76622 0.81571 1.00000
  Br23 Br 0.06468 0.26622 0.81571 1.00000
  Br24 Br 0.93532 0.73378 0.18429 1.00000
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