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MgSc3N

Alexandria ALEX

Alex-ID: agm003107366 · Space group: Pm (#6)

Basic Information

Formula
MgSc3N
Alex-ID
agm003107366
Elements
3
Sites
10
Space group
Pm (#6)
Crystal system
monoclinic
Volume
191.47
ų
Cell a
5.6003
Å
Cell b
11.6538
Å
Cell c
3.2285
Å
α angle
106.08
°
β angle
90.01
°
γ angle
108.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSc3N
Sc
6.00 · 60.0%
Mg
2.00 · 20.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-0.8339
eV/atom
Corrected total energy
-65.4226
eV
Raw total energy
-65.4226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0291
eV
DOS at Fermi level
9.3632
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3409_spg6

Decomposition

Mg2Sc3 Sc6N5 MgSc2

Computed at

2016-03-10 10:29:42

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: agm003107366).

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 agm003107366
data_agm003107366
_cell_length_a     5.60029
_cell_length_b     11.65377
_cell_length_c     3.22852
_cell_angle_alpha  106.07982
_cell_angle_beta   90.01248
_cell_angle_gamma  108.19524
_cell_volume       191.47075
_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 0.49228 0.98369 0.50934 1.00000
  Sc2 Sc 0.15287 0.48148 0.00833 1.00000
  Sc3 Sc 0.31233 0.21611 0.74163 1.00000
  Sc4 Sc 0.00275 0.98476 0.01035 1.00000
  Sc5 Sc 0.97518 0.72274 0.24959 1.00000
  Sc6 Sc 0.81692 0.21402 0.23957 1.00000
  Mg1 Mg 0.65409 0.47130 0.49736 1.00000
  Mg2 Mg 0.48008 0.72919 0.75696 1.00000
  N1 N 0.90575 0.10042 0.62594 1.00000
  N2 N 0.41069 0.10510 0.13068 1.00000
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