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Mg3Sc6FeOs2

Alexandria ALEX

Alex-ID: agm036492016 · Space group: C2/m (#12)

Basic Information

Formula
Mg3Sc6FeOs2
Alex-ID
agm036492016
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.71
ų
Cell a
7.2056
Å
Cell b
7.2056
Å
Cell c
8.9827
Å
α angle
61.21
°
β angle
61.21
°
γ angle
36.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Sc6FeOs2
Mg
3.00 · 25.0%
Sc
6.00 · 50.0%
Fe
1.00 · 8.3%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.2804
eV/atom
Corrected total energy
-77.0606
eV
Raw total energy
-77.0606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
4.5456
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_407_spg2

Decomposition

Mg2Sc3Os MgSc2Os Sc11Os4 ScFe2

Computed at

2024-09-30 12:18:01.532941

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: agm036492016).

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 agm036492016
data_agm036492016
_cell_length_a     7.20564
_cell_length_b     7.20564
_cell_length_c     8.98266
_cell_angle_alpha  61.21500
_cell_angle_beta   61.21500
_cell_angle_gamma  36.98309
_cell_volume       241.71498
_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 0.83330 0.83330 0.50075 1.00000
  Mg2 Mg 0.16670 0.16670 0.49925 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.56521 0.56521 0.80423 1.00000
  Sc2 Sc 0.76966 0.76966 0.19726 1.00000
  Sc3 Sc 0.43479 0.43479 0.19577 1.00000
  Sc4 Sc 0.90130 0.90130 0.80264 1.00000
  Sc5 Sc 0.23034 0.23034 0.80274 1.00000
  Sc6 Sc 0.09870 0.09870 0.19736 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.66624 0.66624 0.99984 1.00000
  Os2 Os 0.33376 0.33376 0.00016 1.00000
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