Navigation

HEAS Data Platform · Materials Science Database

Sc(MnFe)3

Alexandria ALEX

Alex-ID: agm005404577 · Space group: Pm-3n (#223)

Basic Information

Formula
Sc(MnFe)3
Alex-ID
agm005404577
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
216.08
ų
Cell a
6.0007
Å
Cell b
6.0007
Å
Cell c
6.0007
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(MnFe)3
Sc
2.00 · 14.3%
Mn
6.00 · 42.9%
Fe
6.00 · 42.9%

Energy & Stability

Energy above hull
0.8573
eV/atom
Formation energy
0.7409
eV/atom
Corrected total energy
-108.0845
eV
Raw total energy
-108.0845
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.3640
Total magnetisation
2.1074
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Fe Mn ScFe2

Computed at

2022-10-06 07:42:27

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: agm005404577).

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 agm005404577
data_agm005404577
_cell_length_a     6.00071
_cell_length_b     6.00071
_cell_length_c     6.00071
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       216.07657
_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
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.25000 0.50000 1.00000
  Mn2 Mn 0.00000 0.75000 0.50000 1.00000
  Mn3 Mn 0.50000 0.00000 0.75000 1.00000
  Mn4 Mn 0.75000 0.50000 0.00000 1.00000
  Mn5 Mn 0.50000 0.00000 0.25000 1.00000
  Mn6 Mn 0.25000 0.50000 0.00000 1.00000
  Fe1 Fe 0.25000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.25000 1.00000
  Fe3 Fe 0.50000 0.75000 0.00000 1.00000
  Fe4 Fe 0.75000 0.00000 0.50000 1.00000
  Fe5 Fe 0.00000 0.50000 0.75000 1.00000
  Fe6 Fe 0.50000 0.25000 0.00000 1.00000
Get direct link