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Ca7InN2

Alexandria ALEX

Alex-ID: agm003509357 · Space group: Cmmm (#65)

Basic Information

Formula
Ca7InN2
Alex-ID
agm003509357
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
271.87
ų
Cell a
4.7638
Å
Cell b
7.7755
Å
Cell c
7.7755
Å
α angle
109.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca7InN2
Ca
7.00 · 70.0%
In
1.00 · 10.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2456
eV/atom
Formation energy
-0.4041
eV/atom
Corrected total energy
-36.7299
eV
Raw total energy
-36.7299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
4.7289
Total magnetisation
1.6057
μB

Additional Information

Prototype ID

AB2C7_126_spg10

Decomposition

Ca6In2N Ca2N Ca

Computed at

2022-03-13 06:05:00.808291

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: agm003509357).

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 agm003509357
data_agm003509357
_cell_length_a     4.76379
_cell_length_b     7.77551
_cell_length_c     7.77553
_cell_angle_alpha  109.27187
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.87312
_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 0.00000 0.70043 0.29957 1.00000
  Ca2 Ca 0.00000 0.29957 0.70043 1.00000
  Ca3 Ca 0.50000 0.03052 0.31546 1.00000
  Ca4 Ca 0.50000 0.96948 0.68454 1.00000
  Ca5 Ca 0.50000 0.31546 0.03052 1.00000
  Ca6 Ca 0.50000 0.68454 0.96948 1.00000
  Ca7 Ca 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.70729 0.29271 1.00000
  N2 N 0.50000 0.29271 0.70729 1.00000
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