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MgSeN

Alexandria ALEX

Alex-ID: agm005609010 · Space group: P2_1/m (#11)

Basic Information

Formula
MgSeN
Alex-ID
agm005609010
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
99.71
ų
Cell a
6.0565
Å
Cell b
6.9686
Å
Cell c
6.1269
Å
α angle
28.47
°
β angle
78.19
°
γ angle
94.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSeN
Mg
2.00 · 33.3%
Se
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4756
eV/atom
Formation energy
-0.3636
eV/atom
Corrected total energy
-28.2569
eV
Raw total energy
-28.2569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
3.1265
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2795_spg6

Decomposition

MgSe N2

Computed at

2023-06-18 01:29:15.770420

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: agm005609010).

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 agm005609010
data_agm005609010
_cell_length_a     6.05648
_cell_length_b     6.96863
_cell_length_c     6.12688
_cell_angle_alpha  28.47459
_cell_angle_beta   78.19284
_cell_angle_gamma  94.76337
_cell_volume       99.70616
_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 0.29972 0.59921 0.49487 1.00000
  Mg2 Mg 0.62333 0.42502 0.28325 1.00000
  Se1 Se 0.81738 0.61877 0.60598 1.00000
  Se2 Se 0.10566 0.40547 0.17213 1.00000
  N1 N 0.36148 0.66192 0.07420 1.00000
  N2 N 0.56156 0.36232 0.70391 1.00000
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