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Zr7(B4Ru3)2

Alexandria ALEX

Alex-ID: agm008232168 · Space group: P6/m (#175)

Alexandria Database API

Basic Information

Formula
Zr7(B4Ru3)2
Alex-ID
agm008232168
Elements
3
Sites
21
Space group
P6/m (#175)
Crystal system
hexagonal
Volume
273.99
ų
Cell a
9.7862
Å
Cell b
9.7862
Å
Cell c
3.3035
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr7(B4Ru3)2
Zr
7.00 · 33.3%
B
8.00 · 38.1%
Ru
6.00 · 28.6%

Energy & Stability

Energy above hull
0.0458
eV/atom
Formation energy
-0.7310
eV/atom
Corrected total energy
-184.2618
eV
Raw total energy
-184.2618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A6B7C8_1_spg175

Decomposition

Zr3B2Ru5 ZrB2 ZrRu

Computed at

2024-04-21 09:20:26.958415

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: agm008232168).

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 agm008232168
data_agm008232168
_cell_length_a     9.78623
_cell_length_b     9.78623
_cell_length_c     3.30351
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       273.99143
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.29085 0.91510 0.00000 1.00000
  Zr3 Zr 0.62425 0.70915 0.00000 1.00000
  Zr4 Zr 0.08490 0.37575 0.00000 1.00000
  Zr5 Zr 0.70915 0.08490 0.00000 1.00000
  Zr6 Zr 0.37575 0.29085 0.00000 1.00000
  Zr7 Zr 0.91510 0.62425 0.00000 1.00000
  B1 B 0.33333 0.66667 0.00000 1.00000
  B2 B 0.66667 0.33333 0.00000 1.00000
  B3 B 0.85147 0.78451 0.50000 1.00000
  B4 B 0.93304 0.14853 0.50000 1.00000
  B5 B 0.21549 0.06696 0.50000 1.00000
  B6 B 0.14853 0.21549 0.50000 1.00000
  B7 B 0.06696 0.85147 0.50000 1.00000
  B8 B 0.78451 0.93304 0.50000 1.00000
  Ru1 Ru 0.65031 0.48830 0.50000 1.00000
  Ru2 Ru 0.83799 0.34969 0.50000 1.00000
  Ru3 Ru 0.51170 0.16201 0.50000 1.00000
  Ru4 Ru 0.34969 0.51170 0.50000 1.00000
  Ru5 Ru 0.16201 0.65031 0.50000 1.00000
  Ru6 Ru 0.48830 0.83799 0.50000 1.00000
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