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MgSc3Co

Alexandria ALEX

Alex-ID: agm005802173 · Space group: P2_1/m (#11)

Basic Information

Formula
MgSc3Co
Alex-ID
agm005802173
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
215.60
ų
Cell a
3.4484
Å
Cell b
8.7107
Å
Cell c
8.0318
Å
α angle
116.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSc3Co
Mg
2.00 · 20.0%
Sc
6.00 · 60.0%
Co
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0792
eV/atom
Formation energy
-0.1141
eV/atom
Corrected total energy
-56.5668
eV
Raw total energy
-56.5668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0350
eV
DOS at Fermi level
9.9908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1310_spg11

Decomposition

Mg2Sc2Co MgSc Sc3Co

Computed at

2023-07-04 17:42:42.590749

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: agm005802173).

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 agm005802173
data_agm005802173
_cell_length_a     3.44836
_cell_length_b     8.71071
_cell_length_c     8.03181
_cell_angle_alpha  116.66441
_cell_angle_beta   89.99990
_cell_angle_gamma  90.00006
_cell_volume       215.59943
_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 0.69550 0.09575 0.58627 1.00000
  Mg2 Mg 0.19550 0.32582 0.96782 1.00000
  Sc1 Sc 0.19550 0.03367 0.24402 1.00000
  Sc2 Sc 0.19550 0.42570 0.64827 1.00000
  Sc3 Sc 0.19550 0.74716 0.49762 1.00000
  Sc4 Sc 0.69550 0.99586 0.90581 1.00000
  Sc5 Sc 0.69550 0.67440 0.05646 1.00000
  Sc6 Sc 0.69550 0.38789 0.31006 1.00000
  Co1 Co 0.69550 0.64600 0.66473 1.00000
  Co2 Co 0.19550 0.77556 0.88934 1.00000
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