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Ca3NbN4

Alexandria ALEX

Alex-ID: agm012708985 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Ca3NbN4
Alex-ID
agm012708985
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
233.84
ų
Cell a
4.9165
Å
Cell b
4.9896
Å
Cell c
9.5324
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3NbN4
Ca
6.00 · 37.5%
Nb
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1271
eV/atom
Formation energy
-1.1230
eV/atom
Corrected total energy
-113.7389
eV
Raw total energy
-113.7389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0322
eV
DOS at Fermi level
11.4286
Total magnetisation
1.8684
μB

Additional Information

Prototype ID

AB3C4_249_spg136

Decomposition

Ca2NbN3 Ca5NbN5 CaN2

Computed at

2024-06-27 07:40:22.023350

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: agm012708985).

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 agm012708985
data_agm012708985
_cell_length_a     4.91651
_cell_length_b     4.98964
_cell_length_c     9.53238
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.84447
_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 0.55761 0.23928 0.50000 1.00000
  Ca2 Ca 0.06111 0.24952 0.75005 1.00000
  Ca3 Ca 0.56111 0.75048 0.74995 1.00000
  Ca4 Ca 0.05761 0.76072 0.00000 1.00000
  Ca5 Ca 0.56111 0.75048 0.25005 1.00000
  Ca6 Ca 0.06111 0.24952 0.24995 1.00000
  Nb1 Nb 0.01781 0.70012 0.50000 1.00000
  Nb2 Nb 0.51781 0.29988 0.00000 1.00000
  N1 N 0.05693 0.31338 0.50000 1.00000
  N2 N 0.62214 0.73734 0.50000 1.00000
  N3 N 0.06928 0.76193 0.71545 1.00000
  N4 N 0.56928 0.23807 0.78455 1.00000
  N5 N 0.12214 0.26266 0.00000 1.00000
  N6 N 0.55693 0.68662 0.00000 1.00000
  N7 N 0.56928 0.23807 0.21545 1.00000
  N8 N 0.06928 0.76193 0.28455 1.00000
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