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MgFeSi2N5

Alexandria ALEX

Alex-ID: agm060134869 · Space group: I4/mcm (#140)

Basic Information

Formula
MgFeSi2N5
Alex-ID
agm060134869
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
183.74
ų
Cell a
6.9899
Å
Cell b
6.9899
Å
Cell c
6.9899
Å
α angle
132.21
°
β angle
132.21
°
γ angle
69.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgFeSi2N5
Mg
2.00 · 11.1%
Fe
2.00 · 11.1%
Si
4.00 · 22.2%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
1.0464
eV/atom
Formation energy
0.0296
eV/atom
Corrected total energy
-120.7979
eV
Raw total energy
-120.7979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0433
eV
DOS at Fermi level
6.8015
Total magnetisation
2.1703
μB

Additional Information

Prototype ID

ABC2D5_389_spg140

Decomposition

MgSiN2 FeN N2 Si3N4

Computed at

2024-10-22 13:07:22.316631

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: agm060134869).

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 agm060134869
data_agm060134869
_cell_length_a     6.98989
_cell_length_b     6.98989
_cell_length_c     6.98989
_cell_angle_alpha  132.20649
_cell_angle_beta   132.20649
_cell_angle_gamma  69.90309
_cell_volume       183.73668
_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 0.25000 0.25000 0.00000 1.00000
  Mg2 Mg 0.75000 0.75000 0.00000 1.00000
  Fe1 Fe 0.25000 0.75000 0.50000 1.00000
  Fe2 Fe 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.30682 0.80682 0.11363 1.00000
  Si2 Si 0.80682 0.69318 0.50000 1.00000
  Si3 Si 0.19318 0.30682 0.50000 1.00000
  Si4 Si 0.69318 0.19318 0.88637 1.00000
  N1 N 0.98626 0.81049 0.50000 1.00000
  N2 N 0.68951 0.51374 0.50000 1.00000
  N3 N 0.01374 0.18951 0.50000 1.00000
  N4 N 0.18951 0.68951 0.17577 1.00000
  N5 N 0.51374 0.01374 0.82423 1.00000
  N6 N 0.81049 0.31049 0.82423 1.00000
  N7 N 0.48626 0.98626 0.17577 1.00000
  N8 N 0.31049 0.48626 0.50000 1.00000
  N9 N 0.50000 0.50000 0.00000 1.00000
  N10 N 0.00000 0.00000 0.00000 1.00000
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