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BRuPt

Alexandria ALEX

Alex-ID: agm002201121 · Space group: Fdd2 (#43)

Basic Information

Formula
BRuPt
Alex-ID
agm002201121
Elements
3
Sites
12
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
150.09
ų
Cell a
5.4711
Å
Cell b
5.4711
Å
Cell c
6.1659
Å
α angle
109.30
°
β angle
109.30
°
γ angle
104.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BRuPt
Ru
4.00 · 33.3%
B
4.00 · 33.3%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0825
eV/atom
Formation energy
-0.1428
eV/atom
Corrected total energy
-89.8787
eV
Raw total energy
-89.8787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
16.7868
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_91_spg70

Decomposition

BRu RuPt BPt2

Computed at

2018-11-19 03:34:39

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: agm002201121).

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 agm002201121
data_agm002201121
_cell_length_a     5.47111
_cell_length_b     5.47111
_cell_length_c     6.16588
_cell_angle_alpha  109.29916
_cell_angle_beta   109.29999
_cell_angle_gamma  104.72870
_cell_volume       150.09305
_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 0.09721 0.63778 0.24069 1.00000
  Ru2 Ru 0.38781 0.34723 0.74071 1.00000
  Ru3 Ru 0.60639 0.64711 0.25910 1.00000
  Ru4 Ru 0.39709 0.85638 0.75909 1.00000
  B1 B 0.04404 0.93694 0.53804 1.00000
  B2 B 0.68691 0.29403 0.03803 1.00000
  B3 B 0.39909 0.50613 0.46204 1.00000
  B4 B 0.25613 0.64909 0.96205 1.00000
  Pt1 Pt 0.96456 0.11476 0.23907 1.00000
  Pt2 Pt 0.47547 0.12574 0.26105 1.00000
  Pt3 Pt 0.86475 0.21454 0.73906 1.00000
  Pt4 Pt 0.87575 0.72546 0.76107 1.00000
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