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Cu6BPt8

Alexandria ALEX

Alex-ID: agm073010183 · Space group: R-3 (#148)

Basic Information

Formula
Cu6BPt8
Alex-ID
agm073010183
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
209.72
ų
Cell a
6.1946
Å
Cell b
6.1946
Å
Cell c
6.1946
Å
α angle
72.27
°
β angle
72.27
°
γ angle
72.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu6BPt8
Cu
6.00 · 40.0%
B
1.00 · 6.7%
Pt
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0600
eV/atom
Formation energy
-0.0956
eV/atom
Corrected total energy
-81.7750
eV
Raw total energy
-81.7750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

BPt2 CuPt

Computed at

2024-10-05 10:35:25.015550

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: agm073010183).

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 agm073010183
data_agm073010183
_cell_length_a     6.19464
_cell_length_b     6.19464
_cell_length_c     6.19464
_cell_angle_alpha  72.27380
_cell_angle_beta   72.27380
_cell_angle_gamma  72.27380
_cell_volume       209.71695
_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
  Cu1 Cu 0.18605 0.60243 0.46149 1.00000
  Cu2 Cu 0.46149 0.18605 0.60243 1.00000
  Cu3 Cu 0.60243 0.46149 0.18605 1.00000
  Cu4 Cu 0.81395 0.39757 0.53851 1.00000
  Cu5 Cu 0.53851 0.81395 0.39757 1.00000
  Cu6 Cu 0.39757 0.53851 0.81395 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.25942 0.25942 0.25942 1.00000
  Pt2 Pt 0.74058 0.74058 0.74058 1.00000
  Pt3 Pt 0.87440 0.05008 0.33999 1.00000
  Pt4 Pt 0.33999 0.87440 0.05008 1.00000
  Pt5 Pt 0.05008 0.33999 0.87440 1.00000
  Pt6 Pt 0.12560 0.94992 0.66001 1.00000
  Pt7 Pt 0.66001 0.12560 0.94992 1.00000
  Pt8 Pt 0.94992 0.66001 0.12560 1.00000
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