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Ge(BPt2)6

Alexandria ALEX

Alex-ID: agm006104497 · Space group: P-1 (#2)

Basic Information

Formula
Ge(BPt2)6
Alex-ID
agm006104497
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
259.27
ų
Cell a
6.9532
Å
Cell b
7.4450
Å
Cell c
6.0439
Å
α angle
73.62
°
β angle
72.95
°
γ angle
108.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge(BPt2)6
Ge
1.00 · 5.3%
B
6.00 · 31.6%
Pt
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0902
eV/atom
Formation energy
-0.1592
eV/atom
Corrected total energy
-120.7629
eV
Raw total energy
-120.7629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0605
eV
DOS at Fermi level
5.1446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_147_spg2

Decomposition

BPt2 B GePt

Computed at

2023-09-03 15:02:07.927676

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: agm006104497).

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 agm006104497
data_agm006104497
_cell_length_a     6.95318
_cell_length_b     7.44498
_cell_length_c     6.04392
_cell_angle_alpha  73.61696
_cell_angle_beta   72.94816
_cell_angle_gamma  108.08699
_cell_volume       259.27047
_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
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  B1 B 0.40757 0.56389 0.36721 1.00000
  B2 B 0.14422 0.85257 0.36567 1.00000
  B3 B 0.34947 0.78406 0.83355 1.00000
  B4 B 0.59243 0.43611 0.63279 1.00000
  B5 B 0.85578 0.14743 0.63433 1.00000
  B6 B 0.65053 0.21594 0.16645 1.00000
  Pt1 Pt 0.46008 0.87949 0.36319 1.00000
  Pt2 Pt 0.64651 0.82795 0.90504 1.00000
  Pt3 Pt 0.83224 0.39248 0.76662 1.00000
  Pt4 Pt 0.53992 0.12051 0.63681 1.00000
  Pt5 Pt 0.35349 0.17205 0.09496 1.00000
  Pt6 Pt 0.16776 0.60752 0.23338 1.00000
  Pt7 Pt 0.31986 0.50471 0.77359 1.00000
  Pt8 Pt 0.94003 0.22699 0.22276 1.00000
  Pt9 Pt 0.19711 0.23710 0.52968 1.00000
  Pt10 Pt 0.68014 0.49529 0.22641 1.00000
  Pt11 Pt 0.05997 0.77301 0.77724 1.00000
  Pt12 Pt 0.80289 0.76290 0.47032 1.00000
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