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Mg3Sc16InCo4

Alexandria ALEX

Alex-ID: agm020903970 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Mg3Sc16InCo4
Alex-ID
agm020903970
Elements
4
Sites
24
Space group
R3m (#160)
Crystal system
trigonal
Volume
507.44
ų
Cell a
8.9049
Å
Cell b
8.9049
Å
Cell c
8.9049
Å
α angle
60.72
°
β angle
60.72
°
γ angle
60.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Sc16InCo4
Mg
3.00 · 12.5%
Sc
16.00 · 66.7%
In
1.00 · 4.2%
Co
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-0.1988
eV/atom
Corrected total energy
-142.1244
eV
Raw total energy
-142.1244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.4260
Total magnetisation
0.0025
μB

Additional Information

Prototype ID

AB3C4D16_19_spg160

Decomposition

Sc50In3Co13 Sc3In MgSc Sc12InCo5

Computed at

2024-12-03 10:33:23

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: agm020903970).

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 agm020903970
data_agm020903970
_cell_length_a     8.90487
_cell_length_b     8.90487
_cell_length_c     8.90487
_cell_angle_alpha  60.72208
_cell_angle_beta   60.72208
_cell_angle_gamma  60.72208
_cell_volume       507.44320
_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 0.58095 0.58095 0.25809 1.00000
  Mg2 Mg 0.58095 0.25809 0.58095 1.00000
  Mg3 Mg 0.25809 0.58095 0.58095 1.00000
  Sc1 Sc 0.93766 0.56259 0.56259 1.00000
  Sc2 Sc 0.56259 0.93766 0.56259 1.00000
  Sc3 Sc 0.56259 0.56259 0.93766 1.00000
  Sc4 Sc 0.56139 0.93988 0.93988 1.00000
  Sc5 Sc 0.93988 0.56139 0.93988 1.00000
  Sc6 Sc 0.93988 0.93988 0.56139 1.00000
  Sc7 Sc 0.81338 0.18534 0.18534 1.00000
  Sc8 Sc 0.18534 0.81338 0.18534 1.00000
  Sc9 Sc 0.18534 0.18534 0.81338 1.00000
  Sc10 Sc 0.18958 0.81177 0.81177 1.00000
  Sc11 Sc 0.81177 0.18958 0.81177 1.00000
  Sc12 Sc 0.81177 0.81177 0.18958 1.00000
  Sc13 Sc 0.34204 0.34204 0.34204 1.00000
  Sc14 Sc 0.34675 0.34675 0.96236 1.00000
  Sc15 Sc 0.34675 0.96236 0.34675 1.00000
  Sc16 Sc 0.96236 0.34675 0.34675 1.00000
  In1 In 0.58387 0.58387 0.58387 1.00000
  Co1 Co 0.14109 0.14109 0.14109 1.00000
  Co2 Co 0.13703 0.13703 0.57923 1.00000
  Co3 Co 0.13703 0.57923 0.13703 1.00000
  Co4 Co 0.57923 0.13703 0.13703 1.00000
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