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MgSc2VN4

Alexandria ALEX

Alex-ID: agm013201554 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
MgSc2VN4
Alex-ID
agm013201554
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
165.58
ų
Cell a
6.1553
Å
Cell b
6.1553
Å
Cell c
6.1553
Å
α angle
120.08
°
β angle
119.37
°
γ angle
90.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSc2VN4
Mg
2.00 · 12.5%
Sc
4.00 · 25.0%
V
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0914
eV/atom
Formation energy
-1.5587
eV/atom
Corrected total energy
-135.3111
eV
Raw total energy
-135.3111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.9126
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Mg2VN3 ScN VN

Computed at

2024-06-27 08:16:56.293991

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: agm013201554).

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 agm013201554
data_agm013201554
_cell_length_a     6.15531
_cell_length_b     6.15531
_cell_length_c     6.15531
_cell_angle_alpha  120.07901
_cell_angle_beta   119.37107
_cell_angle_gamma  90.47799
_cell_volume       165.57694
_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 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Sc3 Sc 0.00000 0.00000 0.50000 1.00000
  Sc4 Sc 0.00000 0.50000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  N1 N 0.73669 0.23729 0.00060 1.00000
  N2 N 0.73669 0.73608 0.49940 1.00000
  N3 N 0.26331 0.26392 0.50060 1.00000
  N4 N 0.26331 0.76271 0.99940 1.00000
  N5 N 0.73797 0.75042 0.98756 1.00000
  N6 N 0.26286 0.75042 0.51244 1.00000
  N7 N 0.73714 0.24958 0.48756 1.00000
  N8 N 0.26203 0.24958 0.01244 1.00000
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