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Mg2Sc2Co

Alexandria ALEX

Alex-ID: agm002993786 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Mg2Sc2Co
Alex-ID
agm002993786
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
204.95
ų
Cell a
6.5285
Å
Cell b
6.5285
Å
Cell c
4.8088
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Sc2Co
Sc
4.00 · 40.0%
Mg
4.00 · 40.0%
Co
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4685
eV/atom
Formation energy
0.2748
eV/atom
Corrected total energy
-43.2041
eV
Raw total energy
-43.2041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7630
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

Mg2Sc2Co

Computed at

2017-07-02 10:40:05

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: agm002993786).

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 agm002993786
data_agm002993786
_cell_length_a     6.52846
_cell_length_b     6.52846
_cell_length_c     4.80879
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.95423
_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 0.17872 0.67872 0.50000 1.00000
  Sc2 Sc 0.67872 0.82128 0.50000 1.00000
  Sc3 Sc 0.82128 0.32128 0.50000 1.00000
  Sc4 Sc 0.32128 0.17872 0.50000 1.00000
  Mg1 Mg 0.35345 0.85345 0.00000 1.00000
  Mg2 Mg 0.85345 0.64655 0.00000 1.00000
  Mg3 Mg 0.64655 0.14655 0.00000 1.00000
  Mg4 Mg 0.14655 0.35345 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
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