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Ni10PdRh4

Alexandria ALEX

Alex-ID: agm005999752 · Space group: C2/m (#12)

Basic Information

Formula
Ni10PdRh4
Alex-ID
agm005999752
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.63
ų
Cell a
7.0763
Å
Cell b
7.5101
Å
Cell c
6.5558
Å
α angle
105.25
°
β angle
57.34
°
γ angle
61.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni10PdRh4
Ni
10.00 · 66.7%
Pd
1.00 · 6.7%
Rh
4.00 · 26.7%

Energy & Stability

Energy above hull
0.1055
eV/atom
Formation energy
0.1055
eV/atom
Corrected total energy
-90.8554
eV
Raw total energy
-90.8554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
21.8418
Total magnetisation
11.2397
μB

Additional Information

Prototype ID

AB4C10_60_spg12

Decomposition

Ni Pd Rh

Computed at

2023-08-08 09:50:19.513334

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: agm005999752).

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 agm005999752
data_agm005999752
_cell_length_a     7.07625
_cell_length_b     7.51012
_cell_length_c     6.55580
_cell_angle_alpha  105.24700
_cell_angle_beta   57.33717
_cell_angle_gamma  61.89333
_cell_volume       185.63215
_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 0.33214 0.50000 0.50000 1.00000
  Ni2 Ni 0.73354 0.30039 0.89887 1.00000
  Ni3 Ni 0.13426 0.09974 0.30041 1.00000
  Ni4 Ni 0.53442 0.90026 0.69959 1.00000
  Ni5 Ni 0.93280 0.69961 0.10113 1.00000
  Ni6 Ni 0.26646 0.69961 0.10113 1.00000
  Ni7 Ni 0.66786 0.50000 0.50000 1.00000
  Ni8 Ni 0.06720 0.30039 0.89887 1.00000
  Ni9 Ni 0.46558 0.09974 0.30041 1.00000
  Ni10 Ni 0.86574 0.90026 0.69959 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.40391 0.79664 0.39554 1.00000
  Rh2 Rh 0.79791 0.60253 0.80164 1.00000
  Rh3 Rh 0.20209 0.39747 0.19836 1.00000
  Rh4 Rh 0.59609 0.20336 0.60446 1.00000
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