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B7IrPt12

Alexandria ALEX

Alex-ID: agm005804772 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
B7IrPt12
Alex-ID
agm005804772
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
269.79
ų
Cell a
7.0486
Å
Cell b
7.0485
Å
Cell c
7.0485
Å
α angle
109.45
°
β angle
109.45
°
γ angle
109.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B7IrPt12
B
7.00 · 35.0%
Ir
1.00 · 5.0%
Pt
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1759
eV/atom
Formation energy
-0.0530
eV/atom
Corrected total energy
-129.7190
eV
Raw total energy
-129.7190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
7.1032
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

BIr BPt2

Computed at

2023-07-15 10:51:07.968070

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: agm005804772).

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 agm005804772
data_agm005804772
_cell_length_a     7.04856
_cell_length_b     7.04854
_cell_length_c     7.04853
_cell_angle_alpha  109.44908
_cell_angle_beta   109.44873
_cell_angle_gamma  109.44946
_cell_volume       269.79368
_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 0.94067 0.61147 0.83270 1.00000
  B2 B 0.38853 0.16730 0.05933 1.00000
  B3 B 0.16730 0.05933 0.38853 1.00000
  B4 B 0.50000 0.50000 0.50000 1.00000
  B5 B 0.83270 0.94067 0.61147 1.00000
  B6 B 0.61147 0.83270 0.94067 1.00000
  B7 B 0.05933 0.38853 0.16730 1.00000
  Ir1 Ir 0.00000 0.00000 1.00000 1.00000
  Pt1 Pt 0.87372 0.27875 0.80585 1.00000
  Pt2 Pt 0.72125 0.19415 0.12627 1.00000
  Pt3 Pt 0.49088 0.16750 0.39329 1.00000
  Pt4 Pt 0.83250 0.60671 0.50912 1.00000
  Pt5 Pt 0.19415 0.12627 0.72125 1.00000
  Pt6 Pt 0.60671 0.50912 0.83250 1.00000
  Pt7 Pt 0.39330 0.49088 0.16750 1.00000
  Pt8 Pt 0.80585 0.87373 0.27875 1.00000
  Pt9 Pt 0.16750 0.39329 0.49088 1.00000
  Pt10 Pt 0.50912 0.83250 0.60671 1.00000
  Pt11 Pt 0.27875 0.80585 0.87373 1.00000
  Pt12 Pt 0.12628 0.72125 0.19415 1.00000
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