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MgI6

Alexandria ALEX

Alex-ID: agm089464547 · Space group: P1 (#1)

Basic Information

Formula
MgI6
Alex-ID
agm089464547
Elements
2
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
739.79
ų
Cell a
8.3446
Å
Cell b
8.7221
Å
Cell c
10.4757
Å
α angle
99.15
°
β angle
89.40
°
γ angle
79.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgI6
Mg
2.00 · 14.3%
I
12.00 · 85.7%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
-0.3910
eV/atom
Corrected total energy
-27.2651
eV
Raw total energy
-27.2651
eV

Electronic Structure

Indirect band gap
1.0872
eV
Direct band gap
1.0872
eV
DOS at Fermi level
-0.0146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_104_spg166

Decomposition

MgI2 I

Computed at

2025-03-27 16:29:38.791754

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: agm089464547).

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 agm089464547
data_agm089464547
_cell_length_a     8.34462
_cell_length_b     8.72209
_cell_length_c     10.47566
_cell_angle_alpha  99.14687
_cell_angle_beta   89.40139
_cell_angle_gamma  79.60178
_cell_volume       739.78592
_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 0.92508 0.97294 0.05880 1.00000
  Mg2 Mg 0.42541 0.47239 0.55839 1.00000
  I1 I 0.29659 0.07357 0.64052 1.00000
  I2 I 0.78894 0.90189 0.27923 1.00000
  I3 I 0.74072 0.59396 0.68696 1.00000
  I4 I 0.21429 0.40189 0.35044 1.00000
  I5 I 0.80322 0.26573 0.98031 1.00000
  I6 I 0.23105 0.79036 0.00380 1.00000
  I7 I 0.79644 0.57419 0.14172 1.00000
  I8 I 0.28792 0.40144 0.77831 1.00000
  I9 I 0.73187 0.29079 0.50484 1.00000
  I10 I 0.30471 0.76500 0.47902 1.00000
  I11 I 0.71258 0.90255 0.85182 1.00000
  I12 I 0.24119 0.09329 0.18584 1.00000
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