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NiB2Pt3

Alexandria ALEX

Alex-ID: agm005688181 · Space group: C2/m (#12)

Basic Information

Formula
NiB2Pt3
Alex-ID
agm005688181
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.47
ų
Cell a
3.4540
Å
Cell b
6.3282
Å
Cell c
8.0248
Å
α angle
62.20
°
β angle
77.57
°
γ angle
74.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiB2Pt3
Ni
2.00 · 16.7%
B
4.00 · 33.3%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-0.2409
eV/atom
Corrected total energy
-77.6970
eV
Raw total energy
-77.6970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0404
eV
DOS at Fermi level
4.9381
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1636_spg12

Decomposition

NiBPt BPt2

Computed at

2023-08-07 05:31:05.152254

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: agm005688181).

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 agm005688181
data_agm005688181
_cell_length_a     3.45397
_cell_length_b     6.32824
_cell_length_c     8.02484
_cell_angle_alpha  62.20294
_cell_angle_beta   77.57245
_cell_angle_gamma  74.16300
_cell_volume       148.47406
_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 0.43520 0.46095 0.66865 1.00000
  Ni2 Ni 0.56480 0.53905 0.33135 1.00000
  B1 B 0.86209 0.44095 0.83488 1.00000
  B2 B 0.13791 0.55905 0.16512 1.00000
  B3 B 0.61384 0.17801 0.59432 1.00000
  B4 B 0.38616 0.82199 0.40568 1.00000
  Pt1 Pt 0.05064 0.10365 0.79507 1.00000
  Pt2 Pt 0.94936 0.89635 0.20493 1.00000
  Pt3 Pt 0.66814 0.69594 0.96778 1.00000
  Pt4 Pt 0.33186 0.30406 0.03222 1.00000
  Pt5 Pt 0.80344 0.80709 0.58603 1.00000
  Pt6 Pt 0.19656 0.19291 0.41397 1.00000
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