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BaHfZnN

Alexandria ALEX

Alex-ID: agm002108024 · Space group: R3m (#160)

Basic Information

Formula
BaHfZnN
Alex-ID
agm002108024
Elements
4
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
252.30
ų
Cell a
3.4536
Å
Cell b
3.4536
Å
Cell c
24.4257
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaHfZnN
Zn
3.00 · 25.0%
Hf
3.00 · 25.0%
Ba
3.00 · 25.0%
N
3.00 · 25.0%

Energy & Stability

Energy above hull
0.4633
eV/atom
Formation energy
-0.6082
eV/atom
Corrected total energy
-70.6187
eV
Raw total energy
-70.6187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5819
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1128_spg160

Decomposition

BaZn HfN

Computed at

2021-11-14 21:54:07

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: agm002108024).

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 agm002108024
data_agm002108024
_cell_length_a     3.45359
_cell_length_b     3.45359
_cell_length_c     24.42568
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       252.30022
_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
  Zn1 Zn 0.00000 0.00000 0.90025 1.00000
  Zn2 Zn 0.33333 0.66667 0.56692 1.00000
  Zn3 Zn 0.66667 0.33333 0.23358 1.00000
  Hf1 Hf 0.00000 0.00000 0.47684 1.00000
  Hf2 Hf 0.33333 0.66667 0.14351 1.00000
  Hf3 Hf 0.66667 0.33333 0.81018 1.00000
  Ba1 Ba 0.00000 0.00000 0.68814 1.00000
  Ba2 Ba 0.33333 0.66667 0.35481 1.00000
  Ba3 Ba 0.66667 0.33333 0.02147 1.00000
  N1 N 0.00000 0.00000 0.10907 1.00000
  N2 N 0.33333 0.66667 0.77574 1.00000
  N3 N 0.66667 0.33333 0.44240 1.00000
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