Navigation

HEAS Data Platform · Materials Science Database

CaBeNbN3

Alexandria ALEX

Alex-ID: agm005037482 · Space group: P2_1/m (#11)

Basic Information

Formula
CaBeNbN3
Alex-ID
agm005037482
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
141.05
ų
Cell a
3.1289
Å
Cell b
6.7727
Å
Cell c
6.8823
Å
α angle
104.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaBeNbN3
Ca
2.00 · 16.7%
Be
2.00 · 16.7%
Nb
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-1.2167
eV/atom
Corrected total energy
-93.9108
eV
Raw total energy
-93.9108
eV

Electronic Structure

Indirect band gap
0.6812
eV
Direct band gap
0.6918
eV
DOS at Fermi level
-0.0306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_45_spg11

Decomposition

CaBe(NbN2)2 Ca2NbN3 Be3N2 CaN6

Computed at

2022-07-05 11:44:52.016598

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: agm005037482).

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 agm005037482
data_agm005037482
_cell_length_a     3.12893
_cell_length_b     6.77268
_cell_length_c     6.88227
_cell_angle_alpha  104.73685
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       141.04590
_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 0.25000 0.18843 0.21988 1.00000
  Ca2 Ca 0.75000 0.81157 0.78012 1.00000
  Be1 Be 0.25000 0.07914 0.59906 1.00000
  Be2 Be 0.75000 0.92086 0.40094 1.00000
  Nb1 Nb 0.25000 0.66555 0.17284 1.00000
  Nb2 Nb 0.75000 0.33445 0.82716 1.00000
  N1 N 0.75000 0.87134 0.14581 1.00000
  N2 N 0.25000 0.12866 0.85419 1.00000
  N3 N 0.25000 0.82634 0.47159 1.00000
  N4 N 0.75000 0.17366 0.52841 1.00000
  N5 N 0.75000 0.45001 0.16155 1.00000
  N6 N 0.25000 0.54999 0.83845 1.00000
Get direct link