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Mg3Sc9O2

Alexandria ALEX

Alex-ID: agm005609103 · Space group: P-3m1 (#164)

Basic Information

Formula
Mg3Sc9O2
Alex-ID
agm005609103
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
279.85
ų
Cell a
6.4148
Å
Cell b
6.4145
Å
Cell c
7.8531
Å
α angle
90.00
°
β angle
90.01
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Sc9O2
Mg
3.00 · 21.4%
Sc
9.00 · 64.3%
O
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-0.9635
eV/atom
Corrected total energy
-85.1735
eV
Raw total energy
-83.7689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9673
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A2B3C9_5_spg164

Decomposition

MgSc2 MgSc3O Sc

Computed at

2023-06-14 08:59:43.433416

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: agm005609103).

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 agm005609103
data_agm005609103
_cell_length_a     6.41484
_cell_length_b     6.41446
_cell_length_c     7.85308
_cell_angle_alpha  89.99908
_cell_angle_beta   90.00680
_cell_angle_gamma  119.99854
_cell_volume       279.84853
_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 0.66663 0.33332 0.66472 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.33337 0.66668 0.33528 1.00000
  Sc1 Sc 0.16943 0.83052 0.67176 1.00000
  Sc2 Sc 0.16943 0.33892 0.67177 1.00000
  Sc3 Sc 0.50000 0.50000 0.00000 1.00000
  Sc4 Sc 0.83057 0.66108 0.32823 1.00000
  Sc5 Sc 0.33896 0.16948 0.32820 1.00000
  Sc6 Sc 0.66104 0.83052 0.67180 1.00000
  Sc7 Sc 0.83057 0.16948 0.32824 1.00000
  Sc8 Sc 0.00000 0.50000 0.00000 1.00000
  Sc9 Sc 0.50000 0.00000 0.00000 1.00000
  O1 O 0.66673 0.33336 0.15971 1.00000
  O2 O 0.33327 0.66664 0.84029 1.00000
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