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Ag2BPt6

Alexandria ALEX

Alex-ID: agm005809042 · Space group: P-31m (#162)

Basic Information

Formula
Ag2BPt6
Alex-ID
agm005809042
Elements
3
Sites
9
Space group
P-31m (#162)
Crystal system
trigonal
Volume
142.12
ų
Cell a
2.8571
Å
Cell b
7.5789
Å
Cell c
7.5789
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2BPt6
Ag
2.00 · 22.2%
B
1.00 · 11.1%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.3884
eV/atom
Formation energy
0.2727
eV/atom
Corrected total energy
-46.4537
eV
Raw total energy
-46.4537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_86_spg147

Decomposition

AgBPt3 Pt Ag3Pt2

Computed at

2023-07-12 08:11:40.428116

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: agm005809042).

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 agm005809042
data_agm005809042
_cell_length_a     2.85712
_cell_length_b     7.57887
_cell_length_c     7.57887
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       142.12409
_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
  Ag1 Ag 0.50000 0.66667 0.33333 1.00000
  Ag2 Ag 0.50000 0.33333 0.66667 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.23176 1.00000 0.30205 1.00000
  Pt2 Pt 0.23176 0.69795 0.69795 1.00000
  Pt3 Pt 0.76824 0.00000 0.69795 1.00000
  Pt4 Pt 0.76824 0.69795 1.00000 1.00000
  Pt5 Pt 0.76824 0.30205 0.30205 1.00000
  Pt6 Pt 0.23176 0.30205 0.00000 1.00000
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