B7RuPt12

Alexandria ALEX

Alex-ID: agm005804734 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula

B7RuPt12

Alex-ID

agm005804734

Elements

Sites

Space group

R3 (#146)

Crystal system

trigonal

Volume

261.56

Å³

Cell a

7.2586

Cell b

7.2559

Cell c

7.2562

α angle

112.10

β angle

112.12

γ angle

112.11

Composition

Element Composition (atomic fraction)

Composition Info

Formula

B7RuPt12

7.00 · 35.0%

1.00 · 5.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.1410

eV/atom

Formation energy

-0.0993

eV/atom

Corrected total energy

-131.0610

Raw total energy

-131.0610

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

5.4924

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB7C12_30_spg148

Decomposition

BRu BPt2

Computed at

2023-07-15 13:42:58.291246

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: agm005804734).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005804734
data_agm005804734
_cell_length_a     7.25864
_cell_length_b     7.25593
_cell_length_c     7.25617
_cell_angle_alpha  112.09539
_cell_angle_beta   112.12384
_cell_angle_gamma  112.10811
_cell_volume       261.55675
_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
  B1 B 0.89506 0.57594 0.83240 1.00000
  B2 B 0.38036 0.14344 0.08125 1.00000
  B3 B 0.14320 0.08116 0.38029 1.00000
  B4 B 0.51582 0.51561 0.51584 1.00000
  B5 B 0.83134 0.89400 0.57448 1.00000
  B6 B 0.57498 0.83137 0.89437 1.00000
  B7 B 0.08064 0.37971 0.14269 1.00000
  Ru1 Ru 0.02843 0.02825 0.02845 1.00000
  Pt1 Pt 0.95061 0.30166 0.78260 1.00000
  Pt2 Pt 0.68250 0.21010 0.06125 1.00000
  Pt3 Pt 0.47722 0.16475 0.41785 1.00000
  Pt4 Pt 0.85629 0.60315 0.54062 1.00000
  Pt5 Pt 0.20988 0.06134 0.68259 1.00000
  Pt6 Pt 0.60363 0.54067 0.85669 1.00000
  Pt7 Pt 0.41774 0.47745 0.16489 1.00000
  Pt8 Pt 0.78279 0.95109 0.30136 1.00000
  Pt9 Pt 0.16526 0.41813 0.47748 1.00000
  Pt10 Pt 0.54122 0.85663 0.60364 1.00000
  Pt11 Pt 0.30142 0.78293 0.95068 1.00000
  Pt12 Pt 0.06163 0.68260 0.21059 1.00000

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