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Mn2SnC2

Alexandria ALEX

Alex-ID: agm002964136 · Space group: P4/mbm (#127)

Basic Information

Formula
Mn2SnC2
Alex-ID
agm002964136
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
138.95
ų
Cell a
6.8604
Å
Cell b
6.8604
Å
Cell c
2.9523
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2SnC2
C
4.00 · 40.0%
Mn
4.00 · 40.0%
Sn
2.00 · 20.0%

Energy & Stability

Energy above hull
1.0425
eV/atom
Formation energy
1.0007
eV/atom
Corrected total energy
-71.5726
eV
Raw total energy
-71.5726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8506
Total magnetisation
8.6265
μB

Additional Information

Prototype ID

AB2C2_603_spg127

Decomposition

C Sn Mn23C6

Computed at

2023-03-24 18:15:05.014753

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: agm002964136).

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 agm002964136
data_agm002964136
_cell_length_a     6.86037
_cell_length_b     6.86037
_cell_length_c     2.95226
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       138.94683
_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
  C1 C 0.07644 0.57644 0.50000 1.00000
  C2 C 0.57644 0.92356 0.50000 1.00000
  C3 C 0.92356 0.42356 0.50000 1.00000
  C4 C 0.42356 0.07644 0.50000 1.00000
  Mn1 Mn 0.37699 0.87699 0.00000 1.00000
  Mn2 Mn 0.87699 0.62301 0.00000 1.00000
  Mn3 Mn 0.62301 0.12301 0.00000 1.00000
  Mn4 Mn 0.12301 0.37699 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
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