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B4HPt12

Alexandria ALEX

Alex-ID: agm099425334 · Space group: P1 (#1)

Basic Information

Formula
B4HPt12
Alex-ID
agm099425334
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
251.58
ų
Cell a
4.1810
Å
Cell b
6.9970
Å
Cell c
8.6013
Å
α angle
89.24
°
β angle
90.80
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B4HPt12
B
4.00 · 23.5%
H
1.00 · 5.9%
Pt
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1665
eV/atom
Formation energy
-0.0022
eV/atom
Corrected total energy
-103.0434
eV
Raw total energy
-103.0434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3033
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_822_spg1

Decomposition

H3Pt Pt BPt2

Computed at

2025-04-15 16:11:24

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: agm099425334).

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 agm099425334
data_agm099425334
_cell_length_a     4.18100
_cell_length_b     6.99701
_cell_length_c     8.60131
_cell_angle_alpha  89.24422
_cell_angle_beta   90.79933
_cell_angle_gamma  90.07736
_cell_volume       251.58071
_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 0.04939 0.99508 0.12477 1.00000
  B2 B 0.48033 0.99034 0.46835 1.00000
  B3 B 0.32423 0.50144 0.96698 1.00000
  B4 B 0.77095 0.50373 0.63411 1.00000
  H1 H 0.94505 0.26528 0.43021 1.00000
  Pt1 Pt 0.52976 0.99612 0.22260 1.00000
  Pt2 Pt 0.30085 0.00363 0.68517 1.00000
  Pt3 Pt 0.51619 0.49938 0.18387 1.00000
  Pt4 Pt 0.28762 0.50288 0.72107 1.00000
  Pt5 Pt 0.30408 0.20690 0.96172 1.00000
  Pt6 Pt 0.53037 0.28747 0.46475 1.00000
  Pt7 Pt 0.28594 0.79516 0.95872 1.00000
  Pt8 Pt 0.53600 0.69985 0.45790 1.00000
  Pt9 Pt 0.01126 0.26435 0.23469 1.00000
  Pt10 Pt 0.81065 0.23697 0.75119 1.00000
  Pt11 Pt 0.01162 0.73102 0.24133 1.00000
  Pt12 Pt 0.80571 0.77039 0.74257 1.00000
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