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Ca4InN

Alexandria ALEX

Alex-ID: agm005779693 · Space group: Cmcm (#63)

Basic Information

Formula
Ca4InN
Alex-ID
agm005779693
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
325.40
ų
Cell a
5.1231
Å
Cell b
7.0621
Å
Cell c
9.3517
Å
α angle
90.00
°
β angle
105.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4InN
Ca
8.00 · 66.7%
In
2.00 · 16.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.6279
eV/atom
Corrected total energy
-44.9955
eV
Raw total energy
-44.9955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
3.2991
Total magnetisation
0.5242
μB

Additional Information

Prototype ID

ABC4_9_spg63

Decomposition

Ca6In2N Ca2N

Computed at

2023-07-30 20:53:31.556129

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: agm005779693).

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 agm005779693
data_agm005779693
_cell_length_a     5.12312
_cell_length_b     7.06206
_cell_length_c     9.35172
_cell_angle_alpha  90.00000
_cell_angle_beta   105.89724
_cell_angle_gamma  90.00000
_cell_volume       325.40303
_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 0.18224 0.51075 0.36448 1.00000
  Ca2 Ca 0.81776 0.48925 0.63552 1.00000
  Ca3 Ca 0.18224 0.98925 0.36448 1.00000
  Ca4 Ca 0.81776 0.01075 0.63552 1.00000
  Ca5 Ca 0.58608 0.75000 0.17215 1.00000
  Ca6 Ca 0.41392 0.25000 0.82785 1.00000
  Ca7 Ca 0.00000 0.50000 0.00000 1.00000
  Ca8 Ca 0.00000 0.00000 0.00000 1.00000
  In1 In 0.38072 0.75000 0.76144 1.00000
  In2 In 0.61928 0.25000 0.23856 1.00000
  N1 N 0.09410 0.75000 0.18819 1.00000
  N2 N 0.90590 0.25000 0.81181 1.00000
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