MgSc4(FeO3)4

Alexandria ALEX

Alex-ID: agm005223774 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

MgSc4(FeO3)4

Alex-ID

agm005223774

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

237.90

Å³

Cell a

5.5278

Cell b

5.6296

Cell c

7.7753

α angle

95.91

β angle

93.43

γ angle

81.69

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgSc4(FeO3)4

1.00 · 4.8%

4.00 · 19.0%

12.00 · 57.1%

Energy & Stability

Energy above hull

0.1375

eV/atom

Formation energy

-2.7988

eV/atom

Corrected total energy

-179.0457

Raw total energy

-159.6862

Electronic Structure

Indirect band gap

1.6569

Direct band gap

1.7270

DOS at Fermi level

0.0000

Total magnetisation

18.0203

μB

Additional Information

Prototype ID

AB4C4D12_84_spg1

Decomposition

MgFe2O3 Fe3O4 MgO Sc2O3

Computed at

2023-05-08 21:07:18.991453

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: agm005223774).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005223774
data_agm005223774
_cell_length_a     5.52777
_cell_length_b     5.62964
_cell_length_c     7.77533
_cell_angle_alpha  95.91464
_cell_angle_beta   93.43085
_cell_angle_gamma  81.69401
_cell_volume       237.90202
_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 0.07175 0.26836 0.66846 1.00000
  Sc1 Sc 0.98506 0.06637 0.28994 1.00000
  Sc2 Sc 0.49116 0.43797 0.31069 1.00000
  Sc3 Sc 0.51024 0.47113 0.79885 1.00000
  Sc4 Sc 0.87493 0.90308 0.81020 1.00000
  Fe1 Fe 0.99828 0.52605 0.03151 1.00000
  Fe2 Fe 0.99053 0.62415 0.47169 1.00000
  Fe3 Fe 0.41604 0.02517 0.02111 1.00000
  Fe4 Fe 0.49854 0.95665 0.49735 1.00000
  O1 O 0.13892 0.60999 0.74128 1.00000
  O2 O 0.26377 0.76773 0.36284 1.00000
  O3 O 0.10393 0.92055 0.04766 1.00000
  O4 O 0.24865 0.26084 0.44361 1.00000
  O5 O 0.36095 0.38209 0.05571 1.00000
  O6 O 0.41188 0.09891 0.74895 1.00000
  O7 O 0.61074 0.04493 0.25528 1.00000
  O8 O 0.65275 0.74733 0.94842 1.00000
  O9 O 0.64199 0.60539 0.57687 1.00000
  O10 O 0.85061 0.27383 0.86212 1.00000
  O11 O 0.86459 0.00946 0.54992 1.00000
  O12 O 0.85218 0.43753 0.25754 1.00000

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