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BaRuN2

Alexandria ALEX

Alex-ID: agm005279381 · Space group: Cmce (#64)

Basic Information

Formula
BaRuN2
Alex-ID
agm005279381
Elements
3
Sites
16
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
291.88
ų
Cell a
6.6706
Å
Cell b
6.6706
Å
Cell c
8.0503
Å
α angle
90.00
°
β angle
90.00
°
γ angle
125.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaRuN2
Ba
4.00 · 25.0%
Ru
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1866
eV/atom
Formation energy
-0.3884
eV/atom
Corrected total energy
-114.6283
eV
Raw total energy
-114.6283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0483
eV
DOS at Fermi level
8.0697
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_55_spg64

Decomposition

Ru BaN2

Computed at

2023-05-07 07:50:29.818493

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: agm005279381).

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 agm005279381
data_agm005279381
_cell_length_a     6.67062
_cell_length_b     6.67062
_cell_length_c     8.05034
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  125.43127
_cell_volume       291.87954
_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 0.84401 0.15599 0.56297 1.00000
  Ba2 Ba 0.15599 0.84401 0.43703 1.00000
  Ba3 Ba 0.65599 0.34401 0.06297 1.00000
  Ba4 Ba 0.34401 0.65599 0.93703 1.00000
  Ru1 Ru 0.56161 0.43839 0.62939 1.00000
  Ru2 Ru 0.43839 0.56161 0.37061 1.00000
  Ru3 Ru 0.93839 0.06161 0.12939 1.00000
  Ru4 Ru 0.06161 0.93839 0.87061 1.00000
  N1 N 0.88200 0.11800 0.90233 1.00000
  N2 N 0.11800 0.88200 0.09767 1.00000
  N3 N 0.61800 0.38200 0.40233 1.00000
  N4 N 0.38200 0.61800 0.59767 1.00000
  N5 N 0.34594 0.15406 0.75000 1.00000
  N6 N 0.15406 0.34594 0.25000 1.00000
  N7 N 0.65406 0.84594 0.25000 1.00000
  N8 N 0.84594 0.65406 0.75000 1.00000
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