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Ca2Co2Sn2N

Alexandria ALEX

Alex-ID: agm018991372 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Co2Sn2N
Alex-ID
agm018991372
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.81
ų
Cell a
5.8449
Å
Cell b
5.8449
Å
Cell c
7.3207
Å
α angle
58.34
°
β angle
58.34
°
γ angle
41.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Co2Sn2N
Ca
2.00 · 28.6%
Co
2.00 · 28.6%
Sn
2.00 · 28.6%
N
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.5267
eV/atom
Corrected total energy
-37.8965
eV
Raw total energy
-37.8965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7284
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_263_spg71

Decomposition

Ca(Co2Sn3)2 CaCoN Ca7Sn3N2 Co

Computed at

2024-09-05 02:32:26.360621

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: agm018991372).

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 agm018991372
data_agm018991372
_cell_length_a     5.84487
_cell_length_b     5.84487
_cell_length_c     7.32065
_cell_angle_alpha  58.34040
_cell_angle_beta   58.34040
_cell_angle_gamma  41.76287
_cell_volume       137.80532
_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
  Ca1 Ca 0.44072 0.44072 0.83310 1.00000
  Ca2 Ca 0.55928 0.55928 0.16690 1.00000
  Co1 Co 0.82418 0.82418 0.23343 1.00000
  Co2 Co 0.17582 0.17582 0.76657 1.00000
  Sn1 Sn 0.82868 0.82868 0.59217 1.00000
  Sn2 Sn 0.17132 0.17132 0.40783 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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