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Mg2Sc6N

Alexandria ALEX

Alex-ID: agm005809960 · Space group: Fm-3m (#225)

Basic Information

Formula
Mg2Sc6N
Alex-ID
agm005809960
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
191.40
ų
Cell a
6.4683
Å
Cell b
6.4683
Å
Cell c
6.4693
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Sc6N
Mg
2.00 · 22.2%
Sc
6.00 · 66.7%
N
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-0.4751
eV/atom
Corrected total energy
-53.4067
eV
Raw total energy
-53.4067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9277
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_2_spg225

Decomposition

Sc6N5 MgSc2 Sc

Computed at

2023-07-12 21:41:55.739194

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: agm005809960).

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 agm005809960
data_agm005809960
_cell_length_a     6.46831
_cell_length_b     6.46831
_cell_length_c     6.46935
_cell_angle_alpha  59.99628
_cell_angle_beta   59.99628
_cell_angle_gamma  60.00995
_cell_volume       191.39716
_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 0.24999 0.24999 0.24987 1.00000
  Mg2 Mg 0.75001 0.75001 0.75013 1.00000
  Sc1 Sc 0.25712 0.25712 0.74234 1.00000
  Sc2 Sc 0.25743 0.74301 0.25698 1.00000
  Sc3 Sc 0.74257 0.25699 0.74302 1.00000
  Sc4 Sc 0.74301 0.25743 0.25698 1.00000
  Sc5 Sc 0.25699 0.74257 0.74302 1.00000
  Sc6 Sc 0.74288 0.74288 0.25766 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
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