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BaAcZrN3

Alexandria ALEX

Alex-ID: agm005040902 · Space group: P2_1/m (#11)

Basic Information

Formula
BaAcZrN3
Alex-ID
agm005040902
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
226.06
ų
Cell a
3.8834
Å
Cell b
6.4670
Å
Cell c
9.2254
Å
α angle
102.65
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAcZrN3
Ba
2.00 · 16.7%
Ac
2.00 · 16.7%
Zr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
-1.3285
eV/atom
Corrected total energy
-92.8160
eV
Raw total energy
-92.8160
eV

Electronic Structure

Indirect band gap
0.8584
eV
Direct band gap
0.8584
eV
DOS at Fermi level
-0.0290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_537_spg11

Decomposition

BaZrN2 AcN

Computed at

2022-07-09 10:17:24.119654

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: agm005040902).

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 agm005040902
data_agm005040902
_cell_length_a     3.88339
_cell_length_b     6.46704
_cell_length_c     9.22538
_cell_angle_alpha  102.65214
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.06046
_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 0.75000 0.63314 0.68390 1.00000
  Ba2 Ba 0.25000 0.36686 0.31610 1.00000
  Ac1 Ac 0.25000 0.76188 0.04688 1.00000
  Ac2 Ac 0.75000 0.23812 0.95312 1.00000
  Zr1 Zr 0.25000 0.11661 0.64205 1.00000
  Zr2 Zr 0.75000 0.88339 0.35795 1.00000
  N1 N 0.25000 0.82077 0.44478 1.00000
  N2 N 0.75000 0.04804 0.18389 1.00000
  N3 N 0.75000 0.58170 0.17188 1.00000
  N4 N 0.75000 0.17923 0.55522 1.00000
  N5 N 0.25000 0.41830 0.82812 1.00000
  N6 N 0.25000 0.95196 0.81611 1.00000
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