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NaCa8N5

Alexandria ALEX

Alex-ID: agm006116318 · Space group: C2/m (#12)

Basic Information

Formula
NaCa8N5
Alex-ID
agm006116318
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.39
ų
Cell a
3.6766
Å
Cell b
9.1900
Å
Cell c
9.4410
Å
α angle
105.27
°
β angle
101.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCa8N5
Na
1.00 · 7.1%
Ca
8.00 · 57.1%
N
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0458
eV/atom
Formation energy
-0.8171
eV/atom
Corrected total energy
-68.5367
eV
Raw total energy
-68.5367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
1.4982
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_3_spg8

Decomposition

Ca2N Ca3N2 Na

Computed at

2023-08-11 05:34:37.884736

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: agm006116318).

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 agm006116318
data_agm006116318
_cell_length_a     3.67655
_cell_length_b     9.18999
_cell_length_c     9.44102
_cell_angle_alpha  105.27460
_cell_angle_beta   101.22789
_cell_angle_gamma  90.00000
_cell_volume       301.38642
_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 0.49999 0.50002 0.99998 1.00000
  Ca1 Ca 0.23390 0.14429 0.46779 1.00000
  Ca2 Ca 0.76611 0.85573 0.53222 1.00000
  Ca3 Ca 0.17940 0.47118 0.35881 1.00000
  Ca4 Ca 0.82058 0.52882 0.64116 1.00000
  Ca5 Ca 0.08790 0.84266 0.17579 1.00000
  Ca6 Ca 0.91212 0.15733 0.82424 1.00000
  Ca7 Ca 0.41822 0.87434 0.83644 1.00000
  Ca8 Ca 0.58178 0.12564 0.16357 1.00000
  N1 N 0.29690 0.66881 0.59380 1.00000
  N2 N 0.70309 0.33119 0.40618 1.00000
  N3 N 0.34134 0.04814 0.68267 1.00000
  N4 N 0.65867 0.95187 0.31735 1.00000
  N5 N 0.00000 0.99998 0.00000 1.00000
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