Navigation

HEAS Data Platform · Materials Science Database

Ni8PtRh2

Alexandria ALEX

Alex-ID: agm005978752 · Space group: Immm (#71)

Basic Information

Formula
Ni8PtRh2
Alex-ID
agm005978752
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
137.60
ų
Cell a
4.3709
Å
Cell b
7.1158
Å
Cell c
7.1159
Å
α angle
41.13
°
β angle
72.22
°
γ angle
72.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni8PtRh2
Ni
8.00 · 72.7%
Pt
1.00 · 9.1%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1979
eV/atom
Formation energy
0.1755
eV/atom
Corrected total energy
-65.1315
eV
Raw total energy
-65.1315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
17.4313
Total magnetisation
7.9555
μB

Additional Information

Prototype ID

AB2C8_1892_spg12

Decomposition

Ni3Pt Ni Rh

Computed at

2023-09-27 22:48:41

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: agm005978752).

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 agm005978752
data_agm005978752
_cell_length_a     4.37089
_cell_length_b     7.11584
_cell_length_c     7.11587
_cell_angle_alpha  41.12540
_cell_angle_beta   72.21660
_cell_angle_gamma  72.21642
_cell_volume       137.60291
_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 0.63346 0.10428 0.63115 1.00000
  Ni2 Ni 0.36655 0.36884 0.89572 1.00000
  Ni3 Ni 0.79782 0.20081 0.20082 1.00000
  Ni4 Ni 0.20218 0.79919 0.79918 1.00000
  Ni5 Ni 0.63345 0.63116 0.10428 1.00000
  Ni6 Ni 0.36654 0.89572 0.36885 1.00000
  Ni7 Ni 0.24698 0.49971 0.49971 1.00000
  Ni8 Ni 0.75302 0.50029 0.50029 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.18487 0.31510 0.31510 1.00000
  Rh2 Rh 0.81513 0.68490 0.68490 1.00000
Get direct link