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Re(NiPt3)2

Alexandria ALEX

Alex-ID: agm005756138 · Space group: P-1 (#2)

Basic Information

Formula
Re(NiPt3)2
Alex-ID
agm005756138
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
271.05
ų
Cell a
4.9901
Å
Cell b
7.5177
Å
Cell c
7.4316
Å
α angle
98.83
°
β angle
99.83
°
γ angle
91.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re(NiPt3)2
Re
2.00 · 11.1%
Ni
4.00 · 22.2%
Pt
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1625
eV/atom
Formation energy
0.0740
eV/atom
Corrected total energy
-119.7566
eV
Raw total energy
-119.7566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
25.5328
Total magnetisation
3.4324
μB

Additional Information

Prototype ID

AB2C6_2957_spg2

Decomposition

NiPt NiPt4 RePt3

Computed at

2023-07-09 02:09:14.946197

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: agm005756138).

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 agm005756138
data_agm005756138
_cell_length_a     4.99010
_cell_length_b     7.51765
_cell_length_c     7.43157
_cell_angle_alpha  98.83370
_cell_angle_beta   99.83466
_cell_angle_gamma  91.45243
_cell_volume       271.05022
_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
  Re1 Re 0.17628 0.91283 0.08953 1.00000
  Re2 Re 0.82372 0.08717 0.91047 1.00000
  Ni1 Ni 0.15160 0.41118 0.38838 1.00000
  Ni2 Ni 0.35596 0.66305 0.61599 1.00000
  Ni3 Ni 0.84840 0.58882 0.61162 1.00000
  Ni4 Ni 0.64404 0.33695 0.38401 1.00000
  Pt1 Pt 0.51158 0.37065 0.73096 1.00000
  Pt2 Pt 0.98022 0.25804 0.65464 1.00000
  Pt3 Pt 0.48842 0.62935 0.26904 1.00000
  Pt4 Pt 0.01978 0.74196 0.34536 1.00000
  Pt5 Pt 0.70984 0.90850 0.57950 1.00000
  Pt6 Pt 0.83158 0.41776 0.08723 1.00000
  Pt7 Pt 0.29016 0.09150 0.42050 1.00000
  Pt8 Pt 0.16842 0.58224 0.91277 1.00000
  Pt9 Pt 0.32691 0.25237 0.05947 1.00000
  Pt10 Pt 0.27901 0.97931 0.76662 1.00000
  Pt11 Pt 0.67309 0.74763 0.94053 1.00000
  Pt12 Pt 0.72099 0.02069 0.23338 1.00000
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