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MgSc2O

Alexandria ALEX

Alex-ID: agm005734945 · Space group: R-3m (#166)

Basic Information

Formula
MgSc2O
Alex-ID
agm005734945
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
139.62
ų
Cell a
3.2489
Å
Cell b
5.6087
Å
Cell c
7.8977
Å
α angle
104.02
°
β angle
90.04
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSc2O
Mg
2.00 · 25.0%
Sc
4.00 · 50.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-1.6481
eV/atom
Corrected total energy
-51.6167
eV
Raw total energy
-50.2121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0471
eV
DOS at Fermi level
4.8738
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_2551_spg166

Decomposition

Mg3Sc MgSc3O Sc2O3

Computed at

2023-07-14 17:07:55.363682

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: agm005734945).

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 agm005734945
data_agm005734945
_cell_length_a     3.24887
_cell_length_b     5.60871
_cell_length_c     7.89768
_cell_angle_alpha  104.02343
_cell_angle_beta   90.04256
_cell_angle_gamma  89.97248
_cell_volume       139.62204
_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 0.50540 0.30214 0.80095 1.00000
  Mg2 Mg 0.00539 0.80218 0.80096 1.00000
  Sc1 Sc 0.00705 0.02351 0.46000 1.00000
  Sc2 Sc 0.50645 0.08158 0.14243 1.00000
  Sc3 Sc 0.00645 0.58157 0.14242 1.00000
  Sc4 Sc 0.50705 0.52352 0.46002 1.00000
  O1 O 0.00678 0.30259 0.30129 1.00000
  O2 O 0.50678 0.80257 0.30128 1.00000
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