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Ni10PtRh4

Alexandria ALEX

Alex-ID: agm005995567 · Space group: C2/m (#12)

Basic Information

Formula
Ni10PtRh4
Alex-ID
agm005995567
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.94
ų
Cell a
7.1373
Å
Cell b
5.6814
Å
Cell c
7.3905
Å
α angle
59.59
°
β angle
61.13
°
γ angle
51.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni10PtRh4
Ni
10.00 · 66.7%
Pt
1.00 · 6.7%
Rh
4.00 · 26.7%

Energy & Stability

Energy above hull
0.2292
eV/atom
Formation energy
0.2128
eV/atom
Corrected total energy
-90.1413
eV
Raw total energy
-90.1413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
21.2125
Total magnetisation
11.3887
μB

Additional Information

Prototype ID

AB4C10_77_spg12

Decomposition

Ni3Pt Ni Rh

Computed at

2023-08-08 10:17:36.890560

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: agm005995567).

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 agm005995567
data_agm005995567
_cell_length_a     7.13732
_cell_length_b     5.68142
_cell_length_c     7.39052
_cell_angle_alpha  59.58899
_cell_angle_beta   61.12700
_cell_angle_gamma  51.08787
_cell_volume       194.93914
_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 0.19109 0.50000 0.50000 1.00000
  Ni2 Ni 0.58890 0.30112 0.90143 1.00000
  Ni3 Ni 0.98870 0.09953 0.30333 1.00000
  Ni4 Ni 0.39156 0.90047 0.69667 1.00000
  Ni5 Ni 0.79144 0.69888 0.09857 1.00000
  Ni6 Ni 0.41110 0.69888 0.09857 1.00000
  Ni7 Ni 0.80891 0.50000 0.50000 1.00000
  Ni8 Ni 0.20856 0.30112 0.90143 1.00000
  Ni9 Ni 0.60844 0.09953 0.30333 1.00000
  Ni10 Ni 0.01130 0.90047 0.69667 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.40287 0.79730 0.39696 1.00000
  Rh2 Rh 0.79822 0.60861 0.79494 1.00000
  Rh3 Rh 0.20178 0.39139 0.20506 1.00000
  Rh4 Rh 0.59713 0.20270 0.60304 1.00000
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