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Ca5(SN)2

Alexandria ALEX

Alex-ID: agm003317138 · Space group: C2/m (#12)

Basic Information

Formula
Ca5(SN)2
Alex-ID
agm003317138
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.87
ų
Cell a
4.6234
Å
Cell b
6.9986
Å
Cell c
7.5900
Å
α angle
123.18
°
β angle
90.00
°
γ angle
109.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5(SN)2
Ca
5.00 · 55.6%
S
2.00 · 22.2%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0596
eV/atom
Formation energy
-1.5694
eV/atom
Corrected total energy
-48.2950
eV
Raw total energy
-46.9681
eV

Electronic Structure

Indirect band gap
1.4604
eV
Direct band gap
1.4824
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_113_spg12

Decomposition

Ca3N2 CaS

Computed at

2022-01-20 11:23:38.962742

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: agm003317138).

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 agm003317138
data_agm003317138
_cell_length_a     4.62335
_cell_length_b     6.99858
_cell_length_c     7.58999
_cell_angle_alpha  123.17855
_cell_angle_beta   90.00000
_cell_angle_gamma  109.28739
_cell_volume       188.86619
_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 0.35257 0.70513 0.08457 1.00000
  Ca2 Ca 0.64743 0.29487 0.91543 1.00000
  Ca3 Ca 0.11976 0.23951 0.50545 1.00000
  Ca4 Ca 0.88024 0.76049 0.49455 1.00000
  Ca5 Ca 0.00000 0.00000 0.00000 1.00000
  S1 S 0.37683 0.75365 0.72166 1.00000
  S2 S 0.62317 0.24635 0.27834 1.00000
  N1 N 0.11233 0.22465 0.80696 1.00000
  N2 N 0.88767 0.77535 0.19304 1.00000
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