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Nb4PtRh3

Alexandria ALEX

Alex-ID: agm045796868 · Space group: Pmmm (#47)

Basic Information

Formula
Nb4PtRh3
Alex-ID
agm045796868
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
129.01
ų
Cell a
2.8660
Å
Cell b
3.9439
Å
Cell c
11.4135
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4PtRh3
Nb
4.00 · 50.0%
Pt
1.00 · 12.5%
Rh
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.4765
eV/atom
Corrected total energy
-72.2334
eV
Raw total energy
-72.2334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_37_spg47

Decomposition

Nb4PtRh3

Computed at

2024-10-27 05:28:29.700932

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: agm045796868).

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 agm045796868
data_agm045796868
_cell_length_a     2.86601
_cell_length_b     3.94389
_cell_length_c     11.41347
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       129.00901
_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
  Nb1 Nb 0.00000 0.00000 0.87176 1.00000
  Nb2 Nb 0.00000 0.00000 0.12824 1.00000
  Nb3 Nb 0.00000 0.00000 0.37636 1.00000
  Nb4 Nb 0.00000 0.00000 0.62364 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.25033 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  Rh3 Rh 0.50000 0.50000 0.74967 1.00000
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