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NiPt11

Alexandria ALEX

Alex-ID: agm016816074 · Space group: P-1 (#2)

Basic Information

Formula
NiPt11
Alex-ID
agm016816074
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
184.79
ų
Cell a
4.8428
Å
Cell b
4.8348
Å
Cell c
8.3670
Å
α angle
84.47
°
β angle
73.31
°
γ angle
80.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiPt11
Ni
1.00 · 8.3%
Pt
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
0.0197
eV/atom
Corrected total energy
-72.5153
eV
Raw total energy
-72.5153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
24.7989
Total magnetisation
2.7135
μB

Additional Information

Prototype ID

AB11_32_spg21

Decomposition

NiPt4 Pt

Computed at

2024-09-30 15:54:36.917899

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: agm016816074).

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 agm016816074
data_agm016816074
_cell_length_a     4.84284
_cell_length_b     4.83480
_cell_length_c     8.36695
_cell_angle_alpha  84.46915
_cell_angle_beta   73.30708
_cell_angle_gamma  80.42969
_cell_volume       184.79219
_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 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.66784 0.99922 0.82775 1.00000
  Pt2 Pt 0.41767 0.24466 0.58147 1.00000
  Pt3 Pt 0.83329 0.50000 0.66206 1.00000
  Pt4 Pt 0.16671 0.50000 0.33794 1.00000
  Pt5 Pt 0.58233 0.75534 0.41853 1.00000
  Pt6 Pt 0.91607 0.75141 0.08374 1.00000
  Pt7 Pt 0.08393 0.24859 0.91626 1.00000
  Pt8 Pt 0.33216 0.00078 0.17225 1.00000
  Pt9 Pt 0.24366 0.74993 0.74502 1.00000
  Pt10 Pt 0.75634 0.25007 0.25498 1.00000
  Pt11 Pt 0.50000 0.50000 0.00000 1.00000
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