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B2H5Pt2

Alexandria ALEX

Alex-ID: agm007282382 · Space group: P-1 (#2)

Basic Information

Formula
B2H5Pt2
Alex-ID
agm007282382
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
82.89
ų
Cell a
2.7586
Å
Cell b
5.2867
Å
Cell c
6.5389
Å
α angle
113.81
°
β angle
91.68
°
γ angle
72.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B2H5Pt2
B
2.00 · 22.2%
H
5.00 · 55.6%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2322
eV/atom
Formation energy
0.0780
eV/atom
Corrected total energy
-41.0274
eV
Raw total energy
-41.0274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1753_spg2

Decomposition

B2H5 BH9 BPt2

Computed at

2024-03-05 11:59:39.545430

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: agm007282382).

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 agm007282382
data_agm007282382
_cell_length_a     2.75856
_cell_length_b     5.28669
_cell_length_c     6.53889
_cell_angle_alpha  113.80837
_cell_angle_beta   91.67789
_cell_angle_gamma  72.78122
_cell_volume       82.89028
_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 0.12568 0.74879 0.81474 1.00000
  B2 B 0.87432 0.25121 0.18526 1.00000
  H1 H 0.77878 0.41819 0.09718 1.00000
  H2 H 0.22122 0.58181 0.90282 1.00000
  H3 H 0.41243 0.13483 0.69659 1.00000
  H4 H 0.58757 0.86517 0.30341 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.40693 0.22263 0.42007 1.00000
  Pt2 Pt 0.59307 0.77737 0.57993 1.00000
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