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MgCoSnN

Alexandria ALEX

Alex-ID: agm002103993 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
MgCoSnN
Alex-ID
agm002103993
Elements
4
Sites
8
Space group
R3m (#160)
Crystal system
trigonal
Volume
128.16
ų
Cell a
5.6727
Å
Cell b
3.7572
Å
Cell c
6.5080
Å
α angle
90.00
°
β angle
112.49
°
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
0.2625
eV/atom
Formation energy
-0.1997
eV/atom
Corrected total energy
-42.9446
eV
Raw total energy
-42.9446
eV

Electronic Structure

Indirect band gap
0.1274
eV
Direct band gap
0.2692
eV
DOS at Fermi level
4.2059
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABCD_906_spg8

Decomposition

CoSn Co3SnN MgSnN2 Mg3N2

Computed at

2021-11-14 17:14:05

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: agm002103993).

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 agm002103993
data_agm002103993
_cell_length_a     5.67268
_cell_length_b     3.75722
_cell_length_c     6.50805
_cell_angle_alpha  90.00000
_cell_angle_beta   112.48618
_cell_angle_gamma  90.00000
_cell_volume       128.16344
_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 0.08140 0.00000 0.39026 1.00000
  Mg2 Mg 0.08140 0.50000 0.89026 1.00000
  Co1 Co 0.75938 0.00000 0.61616 1.00000
  Co2 Co 0.75938 0.50000 0.11616 1.00000
  Sn1 Sn 0.52231 0.00000 0.87053 1.00000
  Sn2 Sn 0.52231 0.50000 0.37053 1.00000
  N1 N 0.10566 0.00000 0.73165 1.00000
  N2 N 0.10566 0.50000 0.23165 1.00000
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