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YHgI3

Alexandria ALEX

Alex-ID: agm005809768 · Space group: Cmce (#64)

Basic Information

Formula
YHgI3
Alex-ID
agm005809768
Elements
3
Sites
20
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
932.49
ų
Cell a
7.7311
Å
Cell b
11.1281
Å
Cell c
11.1281
Å
α angle
76.91
°
β angle
89.85
°
γ angle
89.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHgI3
Y
4.00 · 20.0%
Hg
4.00 · 20.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0948
eV/atom
Formation energy
-1.0392
eV/atom
Corrected total energy
-66.6824
eV
Raw total energy
-66.6824
eV

Electronic Structure

Indirect band gap
2.1170
eV
Direct band gap
2.1213
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1283_spg64

Decomposition

YI3 Hg

Computed at

2023-07-06 06:10:13.240551

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: agm005809768).

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 agm005809768
data_agm005809768
_cell_length_a     7.73112
_cell_length_b     11.12812
_cell_length_c     11.12812
_cell_angle_alpha  76.90649
_cell_angle_beta   89.84809
_cell_angle_gamma  89.84858
_cell_volume       932.48709
_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
  Y1 Y 0.92818 0.33091 0.16916 1.00000
  Y2 Y 0.57182 0.83084 0.66909 1.00000
  Y3 Y 0.07182 0.66909 0.83084 1.00000
  Y4 Y 0.42818 0.16916 0.33091 1.00000
  Hg1 Hg 0.25001 0.22322 0.77678 1.00000
  Hg2 Hg 0.74999 0.77678 0.22322 1.00000
  Hg3 Hg 0.25001 0.72284 0.27716 1.00000
  Hg4 Hg 0.74999 0.27716 0.72284 1.00000
  I1 I 0.64229 0.16755 0.09968 1.00000
  I2 I 0.85771 0.90032 0.83245 1.00000
  I3 I 0.35771 0.83245 0.90032 1.00000
  I4 I 0.14229 0.09968 0.16755 1.00000
  I5 I 0.75982 0.53230 0.96727 1.00000
  I6 I 0.74018 0.03273 0.46770 1.00000
  I7 I 0.24018 0.46770 0.03273 1.00000
  I8 I 0.25982 0.96727 0.53230 1.00000
  I9 I 0.64045 0.40054 0.33233 1.00000
  I10 I 0.85955 0.66767 0.59946 1.00000
  I11 I 0.35955 0.59946 0.66767 1.00000
  I12 I 0.14045 0.33233 0.40054 1.00000
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