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MgSc6In5

Alexandria ALEX

Alex-ID: agm006110157 · Space group: C2/m (#12)

Basic Information

Formula
MgSc6In5
Alex-ID
agm006110157
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
269.59
ų
Cell a
5.0541
Å
Cell b
7.0169
Å
Cell c
8.8054
Å
α angle
113.48
°
β angle
108.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSc6In5
Sc
6.00 · 50.0%
Mg
1.00 · 8.3%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.3737
eV/atom
Corrected total energy
-57.9167
eV
Raw total energy
-57.9167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0355
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

MgSc3In2 ScIn

Computed at

2023-09-01 04:38:33.858909

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: agm006110157).

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 agm006110157
data_agm006110157
_cell_length_a     5.05414
_cell_length_b     7.01690
_cell_length_c     8.80535
_cell_angle_alpha  113.47897
_cell_angle_beta   108.04757
_cell_angle_gamma  90.00255
_cell_volume       269.58636
_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
  Sc1 Sc 0.16952 0.42079 0.33720 1.00000
  Sc2 Sc 0.16956 0.91647 0.33724 1.00000
  Sc3 Sc 0.50000 0.25548 0.99996 1.00000
  Sc4 Sc 0.50000 0.74452 0.00004 1.00000
  Sc5 Sc 0.83044 0.08353 0.66276 1.00000
  Sc6 Sc 0.83048 0.57921 0.66280 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  In1 In 0.34100 0.84104 0.68230 1.00000
  In2 In 0.66770 0.66720 0.33448 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.33230 0.33280 0.66552 1.00000
  In5 In 0.65900 0.15896 0.31770 1.00000
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