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Sc(MnCo)6

Alexandria ALEX

Alex-ID: agm006098960 · Space group: Immm (#71)

Basic Information

Formula
Sc(MnCo)6
Alex-ID
agm006098960
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
154.94
ų
Cell a
4.6688
Å
Cell b
6.2157
Å
Cell c
6.2157
Å
α angle
81.71
°
β angle
67.94
°
γ angle
67.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(MnCo)6
Sc
1.00 · 7.7%
Mn
6.00 · 46.2%
Co
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-0.0069
eV/atom
Corrected total energy
-104.1809
eV
Raw total energy
-104.1809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
15.5922
Total magnetisation
-1.1128
μB

Additional Information

Prototype ID

AB6C6_7_spg71

Decomposition

Mn3Co2 ScCo2

Computed at

2023-08-07 16:16:55.563725

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: agm006098960).

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 agm006098960
data_agm006098960
_cell_length_a     4.66884
_cell_length_b     6.21574
_cell_length_c     6.21574
_cell_angle_alpha  81.71413
_cell_angle_beta   67.94067
_cell_angle_gamma  67.94067
_cell_volume       154.93862
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.34846 0.65154 0.65154 1.00000
  Mn2 Mn 0.65154 0.34846 0.34846 1.00000
  Mn3 Mn 0.00000 0.37209 0.62791 1.00000
  Mn4 Mn 1.00000 0.62791 0.37209 1.00000
  Mn5 Mn 0.29867 0.20133 0.20133 1.00000
  Mn6 Mn 0.70133 0.79867 0.79867 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Co3 Co 0.00000 0.00000 0.50000 1.00000
  Co4 Co 0.50000 0.00000 0.50000 1.00000
  Co5 Co 0.50000 0.77453 0.22547 1.00000
  Co6 Co 0.50000 0.22547 0.77453 1.00000
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