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BRuAu

Alexandria ALEX

Alex-ID: agm002256304 · Space group: Fdd2 (#43)

Basic Information

Formula
BRuAu
Alex-ID
agm002256304
Elements
3
Sites
12
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
159.13
ų
Cell a
5.7058
Å
Cell b
5.7058
Å
Cell c
6.1359
Å
α angle
109.25
°
β angle
109.25
°
γ angle
106.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BRuAu
Ru
4.00 · 33.3%
B
4.00 · 33.3%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2307
eV/atom
Formation energy
0.0138
eV/atom
Corrected total energy
-76.7566
eV
Raw total energy
-76.7566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0732
eV
DOS at Fermi level
2.6699
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_235_spg43

Decomposition

BRu Au

Computed at

2019-01-04 17:54:14

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: agm002256304).

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 agm002256304
data_agm002256304
_cell_length_a     5.70580
_cell_length_b     5.70585
_cell_length_c     6.13594
_cell_angle_alpha  109.24849
_cell_angle_beta   109.24808
_cell_angle_gamma  106.92910
_cell_volume       159.13108
_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 0.10783 0.62408 0.23052 1.00000
  Ru2 Ru 0.37409 0.35783 0.73052 1.00000
  Ru3 Ru 0.62730 0.64351 0.26948 1.00000
  Ru4 Ru 0.39351 0.87730 0.76948 1.00000
  B1 B 0.07216 0.92881 0.51543 1.00000
  B2 B 0.67879 0.32215 0.01543 1.00000
  B3 B 0.41329 0.55673 0.48454 1.00000
  B4 B 0.30674 0.66330 0.98454 1.00000
  Au1 Au 0.90829 0.11509 0.23265 1.00000
  Au2 Au 0.42568 0.13244 0.26738 1.00000
  Au3 Au 0.86509 0.15829 0.73265 1.00000
  Au4 Au 0.88243 0.67567 0.76738 1.00000
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