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Mn6ZnSnC2

Alexandria ALEX

Alex-ID: agm005282290 · Space group: P4/mmm (#123)

Basic Information

Formula
Mn6ZnSnC2
Alex-ID
agm005282290
Elements
4
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
259.50
ų
Cell a
5.0481
Å
Cell b
5.0481
Å
Cell c
10.1833
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn6ZnSnC2
Mn
6.00 · 60.0%
Zn
1.00 · 10.0%
Sn
1.00 · 10.0%
C
2.00 · 20.0%

Energy & Stability

Energy above hull
1.6017
eV/atom
Formation energy
1.5391
eV/atom
Corrected total energy
-63.3556
eV
Raw total energy
-63.3556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9846
Total magnetisation
26.8501
μB

Additional Information

Prototype ID

ABC2D6_2094_spg123

Decomposition

Mn23C6 C Sn Zn

Computed at

2023-04-21 05:14:59.059311

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: agm005282290).

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 agm005282290
data_agm005282290
_cell_length_a     5.04806
_cell_length_b     5.04806
_cell_length_c     10.18331
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       259.49987
_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
  Mn1 Mn 0.50000 0.50000 0.73734 1.00000
  Mn2 Mn 0.50000 0.50000 0.26266 1.00000
  Mn3 Mn 0.50000 0.00000 0.00000 1.00000
  Mn4 Mn 0.50000 0.00000 0.50000 1.00000
  Mn5 Mn 0.00000 0.50000 0.00000 1.00000
  Mn6 Mn 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  C1 C 0.00000 0.00000 0.93626 1.00000
  C2 C 0.00000 0.00000 0.06374 1.00000
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