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Ca3In3N5

Alexandria ALEX

Alex-ID: agm005281645 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ca3In3N5
Alex-ID
agm005281645
Elements
3
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
371.90
ų
Cell a
6.5189
Å
Cell b
7.2167
Å
Cell c
8.8992
Å
α angle
104.74
°
β angle
111.06
°
γ angle
93.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3In3N5
Ca
6.00 · 27.3%
In
6.00 · 27.3%
N
10.00 · 45.5%

Energy & Stability

Energy above hull
0.1670
eV/atom
Formation energy
-0.4595
eV/atom
Corrected total energy
-118.2629
eV
Raw total energy
-118.2629
eV

Electronic Structure

Indirect band gap
0.5680
eV
Direct band gap
0.5680
eV
DOS at Fermi level
-0.3955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_21_spg2

Decomposition

CaInN Ca(InN)2 CaN2

Computed at

2023-05-09 02:52:24.328345

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: agm005281645).

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 agm005281645
data_agm005281645
_cell_length_a     6.51888
_cell_length_b     7.21674
_cell_length_c     8.89922
_cell_angle_alpha  104.73547
_cell_angle_beta   111.06212
_cell_angle_gamma  93.89923
_cell_volume       371.90344
_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 0.81729 0.42685 0.59272 1.00000
  Ca2 Ca 0.18271 0.57315 0.40728 1.00000
  Ca3 Ca 0.68435 0.86159 0.89392 1.00000
  Ca4 Ca 0.31565 0.13841 0.10608 1.00000
  Ca5 Ca 0.61127 0.60433 0.19646 1.00000
  Ca6 Ca 0.38873 0.39567 0.80354 1.00000
  In1 In 0.89084 0.30560 0.96345 1.00000
  In2 In 0.10916 0.69440 0.03655 1.00000
  In3 In 0.72518 0.94051 0.56228 1.00000
  In4 In 0.27482 0.05949 0.43772 1.00000
  In5 In 0.17178 0.84874 0.72615 1.00000
  In6 In 0.82822 0.15126 0.27385 1.00000
  N1 N 0.97818 0.05150 0.82128 1.00000
  N2 N 0.02182 0.94850 0.17872 1.00000
  N3 N 0.87256 0.68878 0.48394 1.00000
  N4 N 0.12744 0.31122 0.51606 1.00000
  N5 N 0.76472 0.53306 0.84767 1.00000
  N6 N 0.23528 0.46694 0.15233 1.00000
  N7 N 0.41043 0.88448 0.60658 1.00000
  N8 N 0.58957 0.11552 0.39342 1.00000
  N9 N 0.35841 0.73822 0.93424 1.00000
  N10 N 0.64159 0.26178 0.06576 1.00000
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