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Zr(BRu)2

Alexandria ALEX

Alex-ID: agm002199839 · Space group: C2/c (#15)

Basic Information

Formula
Zr(BRu)2
Alex-ID
agm002199839
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
134.22
ų
Cell a
5.5145
Å
Cell b
5.5201
Å
Cell c
6.1703
Å
α angle
115.47
°
β angle
115.53
°
γ angle
101.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(BRu)2
Ru
4.00 · 40.0%
B
4.00 · 40.0%
Zr
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1568
eV/atom
Formation energy
-0.4382
eV/atom
Corrected total energy
-85.2916
eV
Raw total energy
-85.2916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
3.5016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_172_spg15

Decomposition

ZrB2 Ru

Computed at

2018-10-12 20:26:28

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: agm002199839).

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 agm002199839
data_agm002199839
_cell_length_a     5.51447
_cell_length_b     5.52010
_cell_length_c     6.17030
_cell_angle_alpha  115.46931
_cell_angle_beta   115.53449
_cell_angle_gamma  101.87257
_cell_volume       134.22290
_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
  Ru1 Ru 0.64730 0.11477 0.21540 1.00000
  Ru2 Ru 0.88615 0.35478 0.78602 1.00000
  Ru3 Ru 0.36384 0.39525 0.71399 1.00000
  Ru4 Ru 0.60272 0.63522 0.28460 1.00000
  B1 B 0.96325 0.03618 0.50186 1.00000
  B2 B 0.56299 0.43641 0.49961 1.00000
  B3 B 0.68699 0.31357 0.00037 1.00000
  B4 B 0.28677 0.71385 0.99819 1.00000
  Zr1 Zr 0.25213 0.74689 0.50035 1.00000
  Zr2 Zr 0.99786 0.00310 0.99960 1.00000
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