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MgH2I3

Alexandria ALEX

Alex-ID: agm005666468 · Space group: C2/c (#15)

Basic Information

Formula
MgH2I3
Alex-ID
agm005666468
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
384.90
ų
Cell a
6.8869
Å
Cell b
6.8869
Å
Cell c
8.3127
Å
α angle
98.23
°
β angle
98.23
°
γ angle
84.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgH2I3
Mg
2.00 · 16.7%
H
4.00 · 33.3%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.8579
eV/atom
Formation energy
0.2871
eV/atom
Corrected total energy
-22.0034
eV
Raw total energy
-22.0034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
2.2306
Total magnetisation
4.0128
μB

Additional Information

Prototype ID

AB2C3_1997_spg15

Decomposition

Mg(HI)2 I

Computed at

2023-07-12 13:37:11.926448

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: agm005666468).

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 agm005666468
data_agm005666468
_cell_length_a     6.88690
_cell_length_b     6.88690
_cell_length_c     8.31271
_cell_angle_alpha  98.22518
_cell_angle_beta   98.22518
_cell_angle_gamma  84.22595
_cell_volume       384.90303
_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 0.09317 0.90683 0.25000 1.00000
  Mg2 Mg 0.90683 0.09317 0.75000 1.00000
  H1 H 0.83363 0.37871 0.40647 1.00000
  H2 H 0.37871 0.83363 0.90647 1.00000
  H3 H 0.62129 0.16637 0.09353 1.00000
  H4 H 0.16637 0.62129 0.59353 1.00000
  I1 I 0.60751 0.39249 0.75000 1.00000
  I2 I 0.39249 0.60751 0.25000 1.00000
  I3 I 0.11938 0.22722 0.08069 1.00000
  I4 I 0.77278 0.88062 0.41931 1.00000
  I5 I 0.22722 0.11938 0.58069 1.00000
  I6 I 0.88062 0.77278 0.91931 1.00000
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