Navigation

HEAS Data Platform · Materials Science Database

BaNd2(CrN3)2

Alexandria ALEX

Alex-ID: agm004576554 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
BaNd2(CrN3)2
Alex-ID
agm004576554
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
195.80
ų
Cell a
6.6227
Å
Cell b
6.1373
Å
Cell c
6.2004
Å
α angle
114.55
°
β angle
87.79
°
γ angle
62.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNd2(CrN3)2
Ba
1.00 · 9.1%
Nd
2.00 · 18.2%
Cr
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1916
eV/atom
Formation energy
-0.9975
eV/atom
Corrected total energy
-89.4017
eV
Raw total energy
-89.4017
eV

Electronic Structure

Indirect band gap
1.3371
eV
Direct band gap
1.4532
eV
DOS at Fermi level
-0.0007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_261_spg2

Decomposition

Nd2CrN4 BaCrN2

Computed at

2022-06-24 06:42:37.863325

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: agm004576554).

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 agm004576554
data_agm004576554
_cell_length_a     6.62275
_cell_length_b     6.13731
_cell_length_c     6.20041
_cell_angle_alpha  114.55446
_cell_angle_beta   87.78856
_cell_angle_gamma  62.89316
_cell_volume       195.79799
_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
  Ba1 Ba 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.80406 0.42020 0.79794 1.00000
  Nd2 Nd 0.19594 0.57980 0.20206 1.00000
  Cr1 Cr 0.18031 0.79011 0.83240 1.00000
  Cr2 Cr 0.81969 0.20989 0.16760 1.00000
  N1 N 0.38169 0.77728 0.99761 1.00000
  N2 N 0.88913 0.45914 0.20584 1.00000
  N3 N 0.18611 0.87534 0.60468 1.00000
  N4 N 0.11087 0.54086 0.79416 1.00000
  N5 N 0.81389 0.12466 0.39532 1.00000
  N6 N 0.61831 0.22272 0.00239 1.00000
Get direct link