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Ca5Sn2N5

Alexandria ALEX

Alex-ID: agm005661741 · Space group: Cm (#8)

Basic Information

Formula
Ca5Sn2N5
Alex-ID
agm005661741
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
202.27
ų
Cell a
3.3928
Å
Cell b
6.0910
Å
Cell c
10.3766
Å
α angle
92.53
°
β angle
80.59
°
γ angle
73.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Sn2N5
Ca
5.00 · 41.7%
Sn
2.00 · 16.7%
N
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1680
eV/atom
Formation energy
-0.6979
eV/atom
Corrected total energy
-66.1527
eV
Raw total energy
-66.1527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1819
eV
DOS at Fermi level
1.8747
Total magnetisation
0.8300
μB

Additional Information

Prototype ID

A2B5C5_173_spg8

Decomposition

Ca4SnN4 Ca2SnN2

Computed at

2023-06-19 05:17:23.051096

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: agm005661741).

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 agm005661741
data_agm005661741
_cell_length_a     3.39282
_cell_length_b     6.09095
_cell_length_c     10.37665
_cell_angle_alpha  92.52830
_cell_angle_beta   80.59085
_cell_angle_gamma  73.82854
_cell_volume       202.27131
_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 0.99327 0.51918 0.49427 1.00000
  Ca2 Ca 0.59131 0.74990 0.06748 1.00000
  Ca3 Ca 0.34897 0.93334 0.36872 1.00000
  Ca4 Ca 0.63327 0.09791 0.63555 1.00000
  Ca5 Ca 0.42688 0.20113 0.94511 1.00000
  Sn1 Sn 0.28601 0.65841 0.76957 1.00000
  Sn2 Sn 0.70910 0.34795 0.23385 1.00000
  N1 N 0.67005 0.23086 0.42904 1.00000
  N2 N 0.90711 0.41458 0.77120 1.00000
  N3 N 0.05021 0.63700 0.26257 1.00000
  N4 N 0.30068 0.80828 0.59036 1.00000
  N5 N 0.08313 0.90146 0.93228 1.00000
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