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Cs2AgHgI5

Alexandria ALEX

Alex-ID: agm005160979 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cs2AgHgI5
Alex-ID
agm005160979
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
921.60
ų
Cell a
4.8120
Å
Cell b
11.6760
Å
Cell c
16.7626
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2AgHgI5
Cs
4.00 · 22.2%
Ag
2.00 · 11.1%
Hg
2.00 · 11.1%
I
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-0.8337
eV/atom
Corrected total energy
-40.3587
eV
Raw total energy
-40.3587
eV

Electronic Structure

Indirect band gap
1.0396
eV
Direct band gap
1.0396
eV
DOS at Fermi level
-0.0237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_201_spg36

Decomposition

Cs2HgI4 AgI

Computed at

2023-01-24 05:34:50.461106

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: agm005160979).

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 agm005160979
data_agm005160979
_cell_length_a     4.81204
_cell_length_b     11.67598
_cell_length_c     16.76258
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.89189
_cell_volume       921.59670
_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
  Cs1 Cs 0.83377 0.66755 0.84667 1.00000
  Cs2 Cs 0.07370 0.14741 0.66740 1.00000
  Cs3 Cs 0.16623 0.33245 0.34667 1.00000
  Cs4 Cs 0.92630 0.85259 0.16740 1.00000
  Ag1 Ag 0.73673 0.47345 0.63196 1.00000
  Ag2 Ag 0.26327 0.52655 0.13196 1.00000
  Hg1 Hg 0.56000 0.12000 0.89857 1.00000
  Hg2 Hg 0.44000 0.88000 0.39857 1.00000
  I1 I 0.35484 0.70967 0.02189 1.00000
  I2 I 0.66409 0.32817 0.80574 1.00000
  I3 I 0.46592 0.93185 0.78706 1.00000
  I4 I 0.29603 0.59207 0.66573 1.00000
  I5 I 0.94223 0.88446 0.49895 1.00000
  I6 I 0.64516 0.29033 0.52189 1.00000
  I7 I 0.33591 0.67183 0.30574 1.00000
  I8 I 0.53408 0.06815 0.28706 1.00000
  I9 I 0.70397 0.40793 0.16573 1.00000
  I10 I 0.05777 0.11554 0.99895 1.00000
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