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NaCaN3

Alexandria ALEX

Alex-ID: agm005285806 · Space group: Fddd (#70)

Basic Information

Formula
NaCaN3
Alex-ID
agm005285806
Elements
3
Sites
20
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
396.51
ų
Cell a
12.9611
Å
Cell b
12.6230
Å
Cell c
5.8187
Å
α angle
80.12
°
β angle
73.63
°
γ angle
26.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCaN3
Na
4.00 · 20.0%
Ca
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
1.7916
eV/atom
Formation energy
1.2289
eV/atom
Corrected total energy
-84.1359
eV
Raw total energy
-84.1359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
9.1972
Total magnetisation
24.0007
μB

Additional Information

Prototype ID

ABC3_4472_spg70

Decomposition

CaN2 Na NaN3

Computed at

2023-05-08 06:31:36.416288

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: agm005285806).

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 agm005285806
data_agm005285806
_cell_length_a     12.96112
_cell_length_b     12.62295
_cell_length_c     5.81865
_cell_angle_alpha  80.12014
_cell_angle_beta   73.63084
_cell_angle_gamma  26.24902
_cell_volume       396.50612
_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
  Na1 Na 0.81663 0.81663 0.68337 1.00000
  Na2 Na 0.56663 0.56663 0.43337 1.00000
  Na3 Na 0.68337 0.68337 0.81663 1.00000
  Na4 Na 0.43337 0.43337 0.56663 1.00000
  Ca1 Ca 0.32712 0.32712 0.17288 1.00000
  Ca2 Ca 0.07712 0.07712 0.92288 1.00000
  Ca3 Ca 0.17288 0.17288 0.32712 1.00000
  Ca4 Ca 0.92288 0.92288 0.07712 1.00000
  N1 N 0.59629 0.12003 0.41026 1.00000
  N2 N 0.12003 0.59629 0.87342 1.00000
  N3 N 0.83974 0.37658 0.65371 1.00000
  N4 N 0.37658 0.83974 0.12997 1.00000
  N5 N 0.41026 0.87342 0.59629 1.00000
  N6 N 0.87342 0.41026 0.12003 1.00000
  N7 N 0.77765 0.22235 0.22235 1.00000
  N8 N 0.22235 0.77765 0.77765 1.00000
  N9 N 0.02765 0.47235 0.47235 1.00000
  N10 N 0.47235 0.02765 0.02765 1.00000
  N11 N 0.65371 0.12997 0.83974 1.00000
  N12 N 0.12997 0.65371 0.37658 1.00000
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