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CaNbPN4

Alexandria ALEX

Alex-ID: agm065339486 · Space group: P2_1/m (#11)

Basic Information

Formula
CaNbPN4
Alex-ID
agm065339486
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
177.79
ų
Cell a
5.5438
Å
Cell b
5.1841
Å
Cell c
6.5351
Å
α angle
71.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNbPN4
Ca
2.00 · 14.3%
Nb
2.00 · 14.3%
P
2.00 · 14.3%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0491
eV/atom
Formation energy
-1.0032
eV/atom
Corrected total energy
-112.6273
eV
Raw total energy
-112.6273
eV

Electronic Structure

Indirect band gap
0.9207
eV
Direct band gap
1.0540
eV
DOS at Fermi level
-0.0147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

Nb5N6 CaN6 Ca2PN3 P3N5

Computed at

2024-10-22 12:28:27.091479

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: agm065339486).

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 agm065339486
data_agm065339486
_cell_length_a     5.54380
_cell_length_b     5.18414
_cell_length_c     6.53509
_cell_angle_alpha  71.19634
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.79369
_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 0.75000 0.70669 0.05766 1.00000
  Ca2 Ca 0.25000 0.29331 0.94234 1.00000
  Nb1 Nb 0.75000 0.80967 0.51930 1.00000
  Nb2 Nb 0.25000 0.19033 0.48070 1.00000
  P1 P 0.75000 0.26473 0.67020 1.00000
  P2 P 0.25000 0.73527 0.32980 1.00000
  N1 N 0.47614 0.95998 0.29667 1.00000
  N2 N 0.97614 0.04002 0.70333 1.00000
  N3 N 0.52386 0.04002 0.70333 1.00000
  N4 N 0.02386 0.95998 0.29667 1.00000
  N5 N 0.75000 0.45973 0.81956 1.00000
  N6 N 0.25000 0.54027 0.18044 1.00000
  N7 N 0.75000 0.47374 0.42385 1.00000
  N8 N 0.25000 0.52626 0.57615 1.00000
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