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MgCoSnN

Alexandria ALEX

Alex-ID: agm002103992 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
MgCoSnN
Alex-ID
agm002103992
Elements
4
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
127.23
ų
Cell a
6.4251
Å
Cell b
2.9324
Å
Cell c
6.7740
Å
α angle
90.00
°
β angle
94.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCoSnN
Mg
2.00 · 25.0%
Co
2.00 · 25.0%
Sn
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3223
eV/atom
Formation energy
-0.1399
eV/atom
Corrected total energy
-42.4669
eV
Raw total energy
-42.4669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
5.2997
Total magnetisation
0.2506
μB

Additional Information

Prototype ID

ABCD_711_spg8

Decomposition

CoSn Co3SnN MgSnN2 Mg3N2

Computed at

2021-11-11 23:32:00.624794

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: agm002103992).

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 agm002103992
data_agm002103992
_cell_length_a     6.42511
_cell_length_b     2.93237
_cell_length_c     6.77401
_cell_angle_alpha  90.00000
_cell_angle_beta   94.52640
_cell_angle_gamma  90.00000
_cell_volume       127.22953
_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 0.11389 0.00000 0.55766 1.00000
  Mg2 Mg 0.11389 0.50000 0.05766 1.00000
  Co1 Co 0.81607 0.00000 0.78506 1.00000
  Co2 Co 0.81607 0.50000 0.28506 1.00000
  Sn1 Sn 0.54583 0.00000 0.05562 1.00000
  Sn2 Sn 0.54583 0.50000 0.55562 1.00000
  N1 N 0.99296 0.00000 0.25444 1.00000
  N2 N 0.99296 0.50000 0.75444 1.00000
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