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Nb4Pt3Rh

Alexandria ALEX

Alex-ID: agm017694393 · Space group: I4/mmm (#139)

Basic Information

Formula
Nb4Pt3Rh
Alex-ID
agm017694393
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
130.86
ų
Cell a
8.6415
Å
Cell b
8.6415
Å
Cell c
8.6415
Å
α angle
153.21
°
β angle
153.22
°
γ angle
38.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4Pt3Rh
Nb
4.00 · 50.0%
Pt
3.00 · 37.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.5967
eV/atom
Corrected total energy
-70.6678
eV
Raw total energy
-70.6678
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_605_spg139

Decomposition

Nb6Pt5Rh Nb2PtRh

Computed at

2024-11-05 14:05:25.662797

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: agm017694393).

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 agm017694393
data_agm017694393
_cell_length_a     8.64147
_cell_length_b     8.64147
_cell_length_c     8.64147
_cell_angle_alpha  153.20966
_cell_angle_beta   153.21576
_cell_angle_gamma  38.24494
_cell_volume       130.85759
_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 0.62330 0.12330 0.50000 1.00000
  Nb2 Nb 0.37670 0.87670 0.50000 1.00000
  Nb3 Nb 0.87675 0.37675 0.50000 1.00000
  Nb4 Nb 0.12325 0.62325 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.74984 0.74984 0.00000 1.00000
  Pt3 Pt 0.25016 0.25016 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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