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AgHg3As2Br3

Alexandria ALEX

Alex-ID: agm031805684 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
AgHg3As2Br3
Alex-ID
agm031805684
Elements
4
Sites
54
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,555.54
ų
Cell a
13.6092
Å
Cell b
13.6092
Å
Cell c
15.3046
Å
α angle
58.54
°
β angle
58.54
°
γ angle
41.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgHg3As2Br3
Ag
6.00 · 11.1%
Hg
18.00 · 33.3%
As
12.00 · 22.2%
Br
18.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2535
eV/atom
Corrected total energy
-123.1973
eV
Raw total energy
-123.1973
eV

Electronic Structure

Indirect band gap
0.9351
eV
Direct band gap
0.9484
eV
DOS at Fermi level
-0.3276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_15_spg15

Decomposition

AgHg3As2Br3

Computed at

2024-11-01 14:42:55.902705

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: agm031805684).

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 agm031805684
data_agm031805684
_cell_length_a     13.60922
_cell_length_b     13.60922
_cell_length_c     15.30463
_cell_angle_alpha  58.53809
_cell_angle_beta   58.53809
_cell_angle_gamma  41.39674
_cell_volume       1555.54303
_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
  Ag1 Ag 0.64409 0.35591 0.75000 1.00000
  Ag2 Ag 0.61100 0.05281 0.27392 1.00000
  Ag3 Ag 0.05281 0.61100 0.77392 1.00000
  Ag4 Ag 0.35591 0.64409 0.25000 1.00000
  Ag5 Ag 0.38900 0.94719 0.72608 1.00000
  Ag6 Ag 0.94719 0.38900 0.22608 1.00000
  Hg1 Hg 0.33251 0.33623 0.50035 1.00000
  Hg2 Hg 0.81377 0.18623 0.25000 1.00000
  Hg3 Hg 0.46936 0.86611 0.25073 1.00000
  Hg4 Hg 0.16972 0.16609 0.99907 1.00000
  Hg5 Hg 0.83028 0.83391 0.00093 1.00000
  Hg6 Hg 0.86611 0.46936 0.75073 1.00000
  Hg7 Hg 0.53064 0.13389 0.74927 1.00000
  Hg8 Hg 0.66749 0.66377 0.49965 1.00000
  Hg9 Hg 0.83391 0.83028 0.50093 1.00000
  Hg10 Hg 0.00000 0.00000 0.50000 1.00000
  Hg11 Hg 0.18623 0.81377 0.75000 1.00000
  Hg12 Hg 0.16609 0.16972 0.49907 1.00000
  Hg13 Hg 0.13389 0.53064 0.24927 1.00000
  Hg14 Hg 0.50000 0.50000 0.50000 1.00000
  Hg15 Hg 0.33623 0.33251 0.00035 1.00000
  Hg16 Hg 0.50000 0.50000 0.00000 1.00000
  Hg17 Hg 0.66377 0.66749 0.99965 1.00000
  Hg18 Hg 0.00000 0.00000 0.00000 1.00000
  As1 As 0.12615 0.40962 0.44933 1.00000
  As2 As 0.87385 0.59038 0.55067 1.00000
  As3 As 0.06896 0.79592 0.95142 1.00000
  As4 As 0.59038 0.87385 0.05067 1.00000
  As5 As 0.45655 0.74251 0.45072 1.00000
  As6 As 0.25749 0.54345 0.04928 1.00000
  As7 As 0.20408 0.93104 0.54858 1.00000
  As8 As 0.54345 0.25749 0.54928 1.00000
  As9 As 0.74251 0.45655 0.95072 1.00000
  As10 As 0.40962 0.12615 0.94933 1.00000
  As11 As 0.79592 0.06896 0.45142 1.00000
  As12 As 0.93104 0.20408 0.04858 1.00000
  Br1 Br 0.62400 0.84811 0.75964 1.00000
  Br2 Br 0.00000 0.50000 0.00000 1.00000
  Br3 Br 0.65187 0.50163 0.25274 1.00000
  Br4 Br 0.09602 0.12587 0.74965 1.00000
  Br5 Br 0.90398 0.87413 0.25035 1.00000
  Br6 Br 0.31837 0.80906 0.05735 1.00000
  Br7 Br 0.68163 0.19094 0.94265 1.00000
  Br8 Br 0.80906 0.31837 0.55735 1.00000
  Br9 Br 0.84811 0.62400 0.25964 1.00000
  Br10 Br 0.50163 0.65187 0.75274 1.00000
  Br11 Br 0.34813 0.49837 0.74726 1.00000
  Br12 Br 0.37600 0.15189 0.24036 1.00000
  Br13 Br 0.50000 0.00000 0.50000 1.00000
  Br14 Br 0.19094 0.68163 0.44265 1.00000
  Br15 Br 0.12587 0.09602 0.24965 1.00000
  Br16 Br 0.49837 0.34813 0.24726 1.00000
  Br17 Br 0.15189 0.37600 0.74036 1.00000
  Br18 Br 0.87413 0.90398 0.75035 1.00000
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