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MgHgSbI6

Alexandria ALEX

Alex-ID: agm005100114 · Space group: P312 (#149)

Basic Information

Formula
MgHgSbI6
Alex-ID
agm005100114
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
369.34
ų
Cell a
7.6079
Å
Cell b
7.6079
Å
Cell c
7.3671
Å
α angle
90.15
°
β angle
89.84
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgHgSbI6
Mg
1.00 · 11.1%
Hg
1.00 · 11.1%
Sb
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0917
eV/atom
Formation energy
-0.4546
eV/atom
Corrected total energy
-19.4700
eV
Raw total energy
-19.4700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

HgI MgI2 SbI3

Computed at

2022-12-16 20:20:25.957596

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: agm005100114).

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 agm005100114
data_agm005100114
_cell_length_a     7.60789
_cell_length_b     7.60788
_cell_length_c     7.36712
_cell_angle_alpha  90.15418
_cell_angle_beta   89.84234
_cell_angle_gamma  60.01806
_cell_volume       369.34253
_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
  Mg1 Mg 0.66637 0.66639 0.49999 1.00000
  Hg1 Hg 0.00029 0.00036 0.99999 1.00000
  Sb1 Sb 0.33361 0.33365 0.49998 1.00000
  I1 I 0.99206 0.35878 0.26593 1.00000
  I2 I 0.35876 0.99207 0.73407 1.00000
  I3 I 0.64839 0.36057 0.73362 1.00000
  I4 I 0.98933 0.65043 0.73395 1.00000
  I5 I 0.36056 0.64844 0.26636 1.00000
  I6 I 0.65040 0.98937 0.26603 1.00000
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