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MgSc2O4

Alexandria ALEX

Alex-ID: agm005249653 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
MgSc2O4
Alex-ID
agm005249653
Elements
3
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
313.65
ų
Cell a
3.0840
Å
Cell b
9.2757
Å
Cell c
10.9642
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSc2O4
Mg
4.00 · 14.3%
Sc
8.00 · 28.6%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.1580
eV/atom
Formation energy
-3.5525
eV/atom
Corrected total energy
-235.8317
eV
Raw total energy
-224.5950
eV

Electronic Structure

Indirect band gap
3.8085
eV
Direct band gap
3.8112
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_624_spg62

Decomposition

Sc2O3 MgO

Computed at

2023-05-12 00:44:10.767482

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: agm005249653).

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 agm005249653
data_agm005249653
_cell_length_a     3.08404
_cell_length_b     9.27568
_cell_length_c     10.96424
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       313.64944
_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 0.75000 0.22602 0.64544 1.00000
  Mg2 Mg 0.75000 0.72602 0.85456 1.00000
  Mg3 Mg 0.25000 0.77398 0.35456 1.00000
  Mg4 Mg 0.25000 0.27398 0.14544 1.00000
  Sc1 Sc 0.75000 0.58305 0.10940 1.00000
  Sc2 Sc 0.75000 0.08305 0.39060 1.00000
  Sc3 Sc 0.25000 0.41695 0.89060 1.00000
  Sc4 Sc 0.25000 0.91695 0.60940 1.00000
  Sc5 Sc 0.75000 0.57049 0.61556 1.00000
  Sc6 Sc 0.75000 0.07049 0.88444 1.00000
  Sc7 Sc 0.25000 0.42951 0.38444 1.00000
  Sc8 Sc 0.25000 0.92951 0.11556 1.00000
  O1 O 0.75000 0.78697 0.18726 1.00000
  O2 O 0.75000 0.28697 0.31274 1.00000
  O3 O 0.25000 0.21303 0.81274 1.00000
  O4 O 0.25000 0.71303 0.68726 1.00000
  O5 O 0.75000 0.86513 0.47530 1.00000
  O6 O 0.75000 0.36513 0.02470 1.00000
  O7 O 0.25000 0.13487 0.52470 1.00000
  O8 O 0.25000 0.63487 0.97530 1.00000
  O9 O 0.75000 0.49868 0.79327 1.00000
  O10 O 0.75000 0.99868 0.70673 1.00000
  O11 O 0.25000 0.50132 0.20673 1.00000
  O12 O 0.25000 0.00132 0.29327 1.00000
  O13 O 0.75000 0.58308 0.41877 1.00000
  O14 O 0.75000 0.08308 0.08123 1.00000
  O15 O 0.25000 0.41692 0.58123 1.00000
  O16 O 0.25000 0.91692 0.91877 1.00000
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