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BaThZrN3

Alexandria ALEX

Alex-ID: agm005040906 · Space group: P2_1/m (#11)

Basic Information

Formula
BaThZrN3
Alex-ID
agm005040906
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
270.15
ų
Cell a
3.6266
Å
Cell b
7.4193
Å
Cell c
10.0466
Å
α angle
92.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaThZrN3
Ba
2.00 · 16.7%
Th
2.00 · 16.7%
Zr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2196
eV/atom
Formation energy
-1.3359
eV/atom
Corrected total energy
-99.5327
eV
Raw total energy
-99.5327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6708
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_618_spg11

Decomposition

BaZrN2 Th3N4 Ba ZrN

Computed at

2022-07-09 09:54:16.167639

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: agm005040906).

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 agm005040906
data_agm005040906
_cell_length_a     3.62660
_cell_length_b     7.41926
_cell_length_c     10.04656
_cell_angle_alpha  92.00511
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       270.15441
_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 0.85534 0.79569 1.00000
  Ba2 Ba 0.25000 0.14466 0.20431 1.00000
  Th1 Th 0.25000 0.62372 0.13378 1.00000
  Th2 Th 0.75000 0.37628 0.86622 1.00000
  Zr1 Zr 0.25000 0.15819 0.55927 1.00000
  Zr2 Zr 0.75000 0.84181 0.44073 1.00000
  N1 N 0.25000 0.86977 0.55298 1.00000
  N2 N 0.75000 0.79770 0.23652 1.00000
  N3 N 0.75000 0.40389 0.09785 1.00000
  N4 N 0.75000 0.13023 0.44702 1.00000
  N5 N 0.25000 0.59611 0.90215 1.00000
  N6 N 0.25000 0.20230 0.76348 1.00000
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