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Ca3(SbN2)2

Alexandria ALEX

Alex-ID: agm005254134 · Space group: C2/c (#15)

Basic Information

Formula
Ca3(SbN2)2
Alex-ID
agm005254134
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
337.41
ų
Cell a
8.1399
Å
Cell b
8.1399
Å
Cell c
5.2026
Å
α angle
83.43
°
β angle
83.43
°
γ angle
96.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(SbN2)2
Ca
6.00 · 33.3%
Sb
4.00 · 22.2%
N
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1400
eV/atom
Formation energy
-0.5995
eV/atom
Corrected total energy
-102.9121
eV
Raw total energy
-102.9120
eV

Electronic Structure

Indirect band gap
1.3895
eV
Direct band gap
1.4986
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_174_spg15

Decomposition

Ca3SbN SbN CaN6

Computed at

2023-05-07 15:09:31.965647

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: agm005254134).

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 agm005254134
data_agm005254134
_cell_length_a     8.13995
_cell_length_b     8.13995
_cell_length_c     5.20263
_cell_angle_alpha  83.42570
_cell_angle_beta   83.42570
_cell_angle_gamma  96.48929
_cell_volume       337.41122
_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 0.98787 0.79730 0.06048 1.00000
  Ca2 Ca 0.20270 0.01213 0.43952 1.00000
  Ca3 Ca 0.01213 0.20270 0.93952 1.00000
  Ca4 Ca 0.79730 0.98787 0.56048 1.00000
  Ca5 Ca 0.32797 0.67203 0.75000 1.00000
  Ca6 Ca 0.67203 0.32797 0.25000 1.00000
  Sb1 Sb 0.79101 0.59558 0.66050 1.00000
  Sb2 Sb 0.40442 0.20899 0.83950 1.00000
  Sb3 Sb 0.20899 0.40442 0.33950 1.00000
  Sb4 Sb 0.59558 0.79101 0.16050 1.00000
  N1 N 0.99325 0.77995 0.57524 1.00000
  N2 N 0.22005 0.00675 0.92476 1.00000
  N3 N 0.00675 0.22005 0.42476 1.00000
  N4 N 0.77995 0.99325 0.07524 1.00000
  N5 N 0.74061 0.60051 0.06400 1.00000
  N6 N 0.39949 0.25939 0.43600 1.00000
  N7 N 0.25939 0.39949 0.93600 1.00000
  N8 N 0.60051 0.74061 0.56400 1.00000
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