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MgSc3In4

Alexandria ALEX

Alex-ID: agm016398658 · Space group: Pmmm (#47)

Basic Information

Formula
MgSc3In4
Alex-ID
agm016398658
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
178.90
ų
Cell a
4.3543
Å
Cell b
4.5059
Å
Cell c
9.1182
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSc3In4
Mg
1.00 · 12.5%
Sc
3.00 · 37.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.3659
eV/atom
Corrected total energy
-34.5950
eV
Raw total energy
-34.5950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
4.8887
Total magnetisation
0.2410
μB

Additional Information

Prototype ID

AB3C4_67_spg6

Decomposition

MgScIn2 ScIn

Computed at

2025-02-02 09:38:54

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: agm016398658).

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 agm016398658
data_agm016398658
_cell_length_a     4.35433
_cell_length_b     4.50592
_cell_length_c     9.11816
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       178.90058
_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 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.74277 1.00000
  Sc2 Sc 0.50000 0.00000 0.00000 1.00000
  Sc3 Sc 0.50000 0.50000 0.25723 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.24615 1.00000
  In3 In 0.00000 0.50000 0.50000 1.00000
  In4 In 0.00000 0.00000 0.75385 1.00000
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