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Mg2Sc6O

Alexandria ALEX

Alex-ID: agm005776675 · Space group: Fm-3m (#225)

Basic Information

Formula
Mg2Sc6O
Alex-ID
agm005776675
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
189.11
ų
Cell a
6.4425
Å
Cell b
6.4425
Å
Cell c
6.4435
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Sc6O
Mg
2.00 · 22.2%
Sc
6.00 · 66.7%
O
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-0.7341
eV/atom
Corrected total energy
-52.7437
eV
Raw total energy
-52.0414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
9.8437
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C6_1731_spg139

Decomposition

MgSc2 MgSc3O Sc

Computed at

2023-07-09 02:59:54.363440

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: agm005776675).

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 agm005776675
data_agm005776675
_cell_length_a     6.44253
_cell_length_b     6.44253
_cell_length_c     6.44354
_cell_angle_alpha  59.99532
_cell_angle_beta   59.99532
_cell_angle_gamma  60.00945
_cell_volume       189.11381
_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 0.24999 0.24999 0.24982 1.00000
  Mg2 Mg 0.75001 0.75001 0.75018 1.00000
  Sc1 Sc 0.25431 0.25431 0.74507 1.00000
  Sc2 Sc 0.25468 0.74581 0.25418 1.00000
  Sc3 Sc 0.74532 0.25419 0.74582 1.00000
  Sc4 Sc 0.74581 0.25468 0.25418 1.00000
  Sc5 Sc 0.25419 0.74532 0.74582 1.00000
  Sc6 Sc 0.74569 0.74569 0.25493 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
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