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BaZr3(CrN2)4

Alexandria ALEX

Alex-ID: agm045474265 · Space group: R-3m (#166)

Basic Information

Formula
BaZr3(CrN2)4
Alex-ID
agm045474265
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
184.47
ų
Cell a
6.2457
Å
Cell b
6.2457
Å
Cell c
6.2457
Å
α angle
63.19
°
β angle
63.19
°
γ angle
63.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZr3(CrN2)4
Ba
1.00 · 6.3%
Zr
3.00 · 18.8%
Cr
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3841
eV/atom
Formation energy
-0.8394
eV/atom
Corrected total energy
-143.1114
eV
Raw total energy
-143.1114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3780
Total magnetisation
9.9895
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

BaCrN2 ZrN CrN

Computed at

2024-10-15 06:23:41.664702

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: agm045474265).

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 agm045474265
data_agm045474265
_cell_length_a     6.24573
_cell_length_b     6.24573
_cell_length_c     6.24573
_cell_angle_alpha  63.19142
_cell_angle_beta   63.19142
_cell_angle_gamma  63.19142
_cell_volume       184.46760
_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 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.00000 0.50000 1.00000
  Zr2 Zr 0.50000 0.50000 0.00000 1.00000
  Zr3 Zr 0.00000 0.50000 0.50000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cr3 Cr 0.00000 0.50000 0.00000 1.00000
  Cr4 Cr 0.00000 0.00000 0.50000 1.00000
  N1 N 0.27724 0.27724 0.72989 1.00000
  N2 N 0.27724 0.72989 0.27724 1.00000
  N3 N 0.24245 0.24245 0.24245 1.00000
  N4 N 0.72989 0.27724 0.27724 1.00000
  N5 N 0.27011 0.72276 0.72276 1.00000
  N6 N 0.75755 0.75755 0.75755 1.00000
  N7 N 0.72276 0.27011 0.72276 1.00000
  N8 N 0.72276 0.72276 0.27011 1.00000
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