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Ca4N2O

Alexandria ALEX

Alex-ID: agm045260387 · Space group: R-3m (#166)

Basic Information

Formula
Ca4N2O
Alex-ID
agm045260387
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
132.38
ų
Cell a
12.0041
Å
Cell b
12.0041
Å
Cell c
12.0041
Å
α angle
17.23
°
β angle
17.23
°
γ angle
17.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4N2O
Ca
4.00 · 57.1%
N
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0937
eV/atom
Formation energy
-1.5258
eV/atom
Corrected total energy
-39.5518
eV
Raw total energy
-38.8495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0613
eV
DOS at Fermi level
5.6012
Total magnetisation
0.0945
μB

Additional Information

Prototype ID

AB2C4_8_spg166

Decomposition

Ca3N2 CaO

Computed at

2024-09-27 05:51:29.923988

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: agm045260387).

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 agm045260387
data_agm045260387
_cell_length_a     12.00410
_cell_length_b     12.00410
_cell_length_c     12.00410
_cell_angle_alpha  17.22663
_cell_angle_beta   17.22663
_cell_angle_gamma  17.22663
_cell_volume       132.37561
_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 0.11120 0.11120 0.11120 1.00000
  Ca2 Ca 0.29501 0.29501 0.29501 1.00000
  Ca3 Ca 0.70499 0.70499 0.70499 1.00000
  Ca4 Ca 0.88880 0.88880 0.88880 1.00000
  N1 N 0.41639 0.41639 0.41639 1.00000
  N2 N 0.58361 0.58361 0.58361 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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