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Sc2Mn2GaCo5

Alexandria ALEX

Alex-ID: agm005140928 · Space group: P4/mbm (#127)

Basic Information

Formula
Sc2Mn2GaCo5
Alex-ID
agm005140928
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
270.11
ų
Cell a
3.6337
Å
Cell b
8.6217
Å
Cell c
8.6217
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Mn2GaCo5
Sc
4.00 · 20.0%
Mn
4.00 · 20.0%
Ga
2.00 · 10.0%
Co
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2044
eV/atom
Formation energy
-0.0775
eV/atom
Corrected total energy
-140.8501
eV
Raw total energy
-140.8501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.6103
Total magnetisation
18.3385
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

ScCo2 MnGaCo2 ScGaCo2 Mn

Computed at

2022-07-15 04:00:14.114908

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: agm005140928).

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 agm005140928
data_agm005140928
_cell_length_a     3.63372
_cell_length_b     8.62173
_cell_length_c     8.62173
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       270.10937
_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 0.67936 0.17936 1.00000
  Sc2 Sc 0.00000 0.32064 0.82064 1.00000
  Sc3 Sc 0.00000 0.17936 0.32064 1.00000
  Sc4 Sc 0.00000 0.82064 0.67936 1.00000
  Mn1 Mn 0.00000 0.11894 0.61894 1.00000
  Mn2 Mn 0.00000 0.88106 0.38106 1.00000
  Mn3 Mn 0.00000 0.61894 0.88106 1.00000
  Mn4 Mn 0.00000 0.38106 0.11894 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.50000 0.20229 0.06013 1.00000
  Co2 Co 0.50000 0.79771 0.93987 1.00000
  Co3 Co 0.50000 0.06013 0.79771 1.00000
  Co4 Co 0.50000 0.70229 0.43987 1.00000
  Co5 Co 0.50000 0.93987 0.20229 1.00000
  Co6 Co 0.50000 0.29771 0.56013 1.00000
  Co7 Co 0.50000 0.56013 0.70229 1.00000
  Co8 Co 0.50000 0.43987 0.29771 1.00000
  Co9 Co 0.50000 0.50000 0.00000 1.00000
  Co10 Co 0.50000 0.00000 0.50000 1.00000
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