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MgScNi

Alexandria ALEX

Alex-ID: agm005648694 · Space group: Cmcm (#63)

Basic Information

Formula
MgScNi
Alex-ID
agm005648694
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
113.25
ų
Cell a
3.3884
Å
Cell b
3.8351
Å
Cell c
8.8760
Å
α angle
90.00
°
β angle
79.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgScNi
Mg
2.00 · 33.3%
Sc
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
-0.3383
eV/atom
Corrected total energy
-29.4496
eV
Raw total energy
-29.4496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
4.6233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_56_spg63

Decomposition

Mg3(ScNi)2 ScNi

Computed at

2023-06-17 20:29:05.352643

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: agm005648694).

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 agm005648694
data_agm005648694
_cell_length_a     3.38842
_cell_length_b     3.83515
_cell_length_c     8.87604
_cell_angle_alpha  90.00220
_cell_angle_beta   79.06495
_cell_angle_gamma  90.00034
_cell_volume       113.25078
_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 0.91810 0.72913 0.24687 1.00000
  Mg2 Mg 0.31471 0.22913 0.45106 1.00000
  Sc1 Sc 0.69798 0.72912 0.68293 1.00000
  Sc2 Sc 0.53449 0.22913 0.01473 1.00000
  Ni1 Ni 0.15878 0.22913 0.76046 1.00000
  Ni2 Ni 0.07338 0.72912 0.93729 1.00000
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