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HEAS Data Platform · Materials Science Database

Mg2ScI6

Alexandria ALEX

Alex-ID: agm005757936 · Space group: C2/m (#12)

Basic Information

Formula
Mg2ScI6
Alex-ID
agm005757936
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.92
ų
Cell a
4.1592
Å
Cell b
8.5559
Å
Cell c
11.2283
Å
α angle
111.85
°
β angle
90.00
°
γ angle
104.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2ScI6
Mg
2.00 · 22.2%
Sc
1.00 · 11.1%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-1.0450
eV/atom
Corrected total energy
-28.2268
eV
Raw total energy
-28.2268
eV

Electronic Structure

Indirect band gap
0.0035
eV
Direct band gap
0.1509
eV
DOS at Fermi level
2.5081
Total magnetisation
1.0208
μB

Additional Information

Prototype ID

AB2C6_990_spg12

Decomposition

ScI3 Mg MgI2

Computed at

2023-07-08 15:29:29.731632

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: agm005757936).

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 agm005757936
data_agm005757936
_cell_length_a     4.15916
_cell_length_b     8.55591
_cell_length_c     11.22827
_cell_angle_alpha  111.84734
_cell_angle_beta   90.00000
_cell_angle_gamma  104.06707
_cell_volume       357.92350
_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 0.66863 0.33728 0.83542 1.00000
  Mg2 Mg 0.33135 0.66274 0.16458 1.00000
  Sc1 Sc 1.00000 0.00000 0.50000 1.00000
  I1 I 0.30279 0.60560 0.88787 1.00000
  I2 I 0.69719 0.39442 0.11212 1.00000
  I3 I 0.96664 0.93329 0.21956 1.00000
  I4 I 0.63880 0.27761 0.55698 1.00000
  I5 I 0.03335 0.06672 0.78044 1.00000
  I6 I 0.36120 0.72240 0.44302 1.00000
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