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HEAS Data Platform · Materials Science Database

Mg3Sc6Fe2Ni

Alexandria ALEX

Alex-ID: agm044689858 · Space group: Cmmm (#65)

Basic Information

Formula
Mg3Sc6Fe2Ni
Alex-ID
agm044689858
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
234.84
ų
Cell a
7.0779
Å
Cell b
7.0779
Å
Cell c
7.7825
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Sc6Fe2Ni
Mg
3.00 · 25.0%
Sc
6.00 · 50.0%
Fe
2.00 · 16.7%
Ni
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-0.1842
eV/atom
Corrected total energy
-67.6932
eV
Raw total energy
-67.6932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
8.0225
Total magnetisation
0.6670
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

MgSc2Fe Sc2Ni Mg5Sc9Ni4 ScFe2

Computed at

2025-02-05 13:53:03

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: agm044689858).

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 agm044689858
data_agm044689858
_cell_length_a     7.07785
_cell_length_b     7.07785
_cell_length_c     7.78249
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.96194
_cell_volume       234.83728
_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 0.83403 0.16597 0.00000 1.00000
  Mg2 Mg 0.16597 0.83403 0.00000 1.00000
  Mg3 Mg 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.33073 0.66927 0.30664 1.00000
  Sc2 Sc 0.00000 0.00000 0.69502 1.00000
  Sc3 Sc 0.66927 0.33073 0.69336 1.00000
  Sc4 Sc 0.66927 0.33073 0.30664 1.00000
  Sc5 Sc 0.00000 0.00000 0.30498 1.00000
  Sc6 Sc 0.33073 0.66927 0.69336 1.00000
  Fe1 Fe 0.16552 0.83448 0.50000 1.00000
  Fe2 Fe 0.83448 0.16552 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
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