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Mg2HI3

Alexandria ALEX

Alex-ID: agm007375403 · Space group: P-1 (#2)

Basic Information

Formula
Mg2HI3
Alex-ID
agm007375403
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
421.77
ų
Cell a
4.2574
Å
Cell b
10.8948
Å
Cell c
9.8384
Å
α angle
70.32
°
β angle
80.12
°
γ angle
91.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2HI3
Mg
4.00 · 33.3%
H
2.00 · 16.7%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0745
eV/atom
Formation energy
-0.7789
eV/atom
Corrected total energy
-31.5051
eV
Raw total energy
-31.5051
eV

Electronic Structure

Indirect band gap
3.3007
eV
Direct band gap
3.5181
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_914_spg12

Decomposition

MgH2 MgI2

Computed at

2024-03-06 03:14:21.612923

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: agm007375403).

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 agm007375403
data_agm007375403
_cell_length_a     4.25735
_cell_length_b     10.89482
_cell_length_c     9.83837
_cell_angle_alpha  70.31539
_cell_angle_beta   80.12414
_cell_angle_gamma  91.19981
_cell_volume       421.77236
_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 0.86070 0.22895 0.18259 1.00000
  Mg2 Mg 0.13930 0.77105 0.81741 1.00000
  Mg3 Mg 0.61006 0.46017 0.86834 1.00000
  Mg4 Mg 0.38994 0.53983 0.13166 1.00000
  H1 H 0.64047 0.40607 0.07544 1.00000
  H2 H 0.35953 0.59393 0.92456 1.00000
  I1 I 0.12676 0.27701 0.87352 1.00000
  I2 I 0.87324 0.72299 0.12648 1.00000
  I3 I 0.65821 0.94923 0.73694 1.00000
  I4 I 0.34179 0.05077 0.26306 1.00000
  I5 I 0.99784 0.35797 0.37234 1.00000
  I6 I 0.00216 0.64203 0.62766 1.00000
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