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Ni2B4Pt5

Alexandria ALEX

Alex-ID: agm005681591 · Space group: C2/m (#12)

Basic Information

Formula
Ni2B4Pt5
Alex-ID
agm005681591
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.81
ų
Cell a
3.3358
Å
Cell b
7.5239
Å
Cell c
6.4784
Å
α angle
123.57
°
β angle
105.02
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2B4Pt5
Ni
2.00 · 18.2%
B
4.00 · 36.4%
Pt
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0802
eV/atom
Formation energy
-0.1654
eV/atom
Corrected total energy
-70.5368
eV
Raw total energy
-70.5368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0425
eV
DOS at Fermi level
4.2551
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_603_spg12

Decomposition

Ni4B3 BPt2

Computed at

2023-06-21 10:37:51.981077

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: agm005681591).

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 agm005681591
data_agm005681591
_cell_length_a     3.33577
_cell_length_b     7.52393
_cell_length_c     6.47845
_cell_angle_alpha  123.56800
_cell_angle_beta   105.01825
_cell_angle_gamma  89.91016
_cell_volume       128.80812
_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
  Ni1 Ni 0.53792 0.69354 0.07624 1.00000
  Ni2 Ni 0.46208 0.30646 0.92376 1.00000
  B1 B 0.65797 0.58617 0.31584 1.00000
  B2 B 0.07993 0.89180 0.16010 1.00000
  B3 B 0.34203 0.41383 0.68416 1.00000
  B4 B 0.92007 0.10820 0.83990 1.00000
  Pt1 Pt 0.23105 0.82898 0.46125 1.00000
  Pt2 Pt 0.76895 0.17102 0.53875 1.00000
  Pt3 Pt 0.14324 0.38380 0.28579 1.00000
  Pt4 Pt 0.50000 0.00000 0.00000 1.00000
  Pt5 Pt 0.85676 0.61620 0.71421 1.00000
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