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Ba2Hf(ReN3)2

Alexandria ALEX

Alex-ID: agm030354925 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Hf(ReN3)2
Alex-ID
agm030354925
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.33
ų
Cell a
6.1088
Å
Cell b
6.1088
Å
Cell c
7.0145
Å
α angle
61.82
°
β angle
118.18
°
γ angle
120.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Hf(ReN3)2
Ba
2.00 · 18.2%
Hf
1.00 · 9.1%
Re
2.00 · 18.2%
N
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9901
eV/atom
Corrected total energy
-97.3015
eV
Raw total energy
-97.3015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0405
eV
DOS at Fermi level
3.4394
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Ba2Hf(ReN3)2

Computed at

2024-12-19 11:00:34

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: agm030354925).

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 agm030354925
data_agm030354925
_cell_length_a     6.10876
_cell_length_b     6.10876
_cell_length_c     7.01453
_cell_angle_alpha  61.81850
_cell_angle_beta   118.18150
_cell_angle_gamma  120.45123
_cell_volume       189.32910
_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 0.28305 0.71695 0.81397 1.00000
  Ba2 Ba 0.71695 0.28305 0.18603 1.00000
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Re1 Re 0.05157 0.94843 0.20905 1.00000
  Re2 Re 0.94843 0.05157 0.79095 1.00000
  N1 N 0.25474 0.74526 0.34295 1.00000
  N2 N 0.27512 0.22311 0.74192 1.00000
  N3 N 0.22311 0.27512 0.25808 1.00000
  N4 N 0.72488 0.77689 0.25808 1.00000
  N5 N 0.77689 0.72488 0.74192 1.00000
  N6 N 0.74526 0.25474 0.65705 1.00000
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