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Mg3Sc6FeCo2

Alexandria ALEX

Alex-ID: agm045906592 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Mg3Sc6FeCo2
Alex-ID
agm045906592
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
233.74
ų
Cell a
7.0892
Å
Cell b
7.0892
Å
Cell c
7.7464
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Sc6FeCo2
Mg
3.00 · 25.0%
Sc
6.00 · 50.0%
Fe
1.00 · 8.3%
Co
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2054
eV/atom
Corrected total energy
-67.9484
eV
Raw total energy
-67.9484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0345
eV
DOS at Fermi level
4.5541
Total magnetisation
1.5153
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Mg3Sc6FeCo2

Computed at

2025-01-26 06:30:09

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: agm045906592).

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 agm045906592
data_agm045906592
_cell_length_a     7.08923
_cell_length_b     7.08923
_cell_length_c     7.74636
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.10157
_cell_volume       233.74124
_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 0.83291 0.16709 0.00000 1.00000
  Mg2 Mg 0.16709 0.83291 0.00000 1.00000
  Mg3 Mg 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.33413 0.66587 0.30605 1.00000
  Sc2 Sc 0.00000 0.00000 0.69340 1.00000
  Sc3 Sc 0.66587 0.33413 0.69395 1.00000
  Sc4 Sc 0.66587 0.33413 0.30605 1.00000
  Sc5 Sc 0.00000 0.00000 0.30660 1.00000
  Sc6 Sc 0.33413 0.66587 0.69395 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.16716 0.83284 0.50000 1.00000
  Co2 Co 0.83284 0.16716 0.50000 1.00000
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