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Mg5Sc6In

Alexandria ALEX

Alex-ID: agm006110156 · Space group: Cmmm (#65)

Basic Information

Formula
Mg5Sc6In
Alex-ID
agm006110156
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
275.32
ų
Cell a
5.0653
Å
Cell b
7.1342
Å
Cell c
8.0287
Å
α angle
90.00
°
β angle
71.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Sc6In
Sc
6.00 · 50.0%
Mg
5.00 · 41.7%
In
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.1278
eV/atom
Corrected total energy
-50.2653
eV
Raw total energy
-50.2653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8854
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

Mg3Sc4In MgSc

Computed at

2023-08-31 15:20:02.259181

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: agm006110156).

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 agm006110156
data_agm006110156
_cell_length_a     5.06532
_cell_length_b     7.13422
_cell_length_c     8.02874
_cell_angle_alpha  90.00007
_cell_angle_beta   71.61206
_cell_angle_gamma  90.00024
_cell_volume       275.32199
_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 0.83305 0.74875 0.33390 1.00000
  Sc2 Sc 0.83305 0.25125 0.33390 1.00000
  Sc3 Sc 0.50000 0.25136 1.00000 1.00000
  Sc4 Sc 0.50000 0.74864 0.00000 1.00000
  Sc5 Sc 0.16695 0.74875 0.66610 1.00000
  Sc6 Sc 0.16695 0.25125 0.66610 1.00000
  Mg1 Mg 0.66620 0.50000 0.66760 1.00000
  Mg2 Mg 0.33039 0.00000 0.33923 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.66961 1.00000 0.66077 1.00000
  Mg5 Mg 0.33380 0.50000 0.33240 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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