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Nb4Pt3Rh2

Alexandria ALEX

Alex-ID: agm005653768 · Space group: C2/m (#12)

Basic Information

Formula
Nb4Pt3Rh2
Alex-ID
agm005653768
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.93
ų
Cell a
3.9630
Å
Cell b
4.9308
Å
Cell c
8.5973
Å
α angle
73.07
°
β angle
76.67
°
γ angle
66.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4Pt3Rh2
Nb
4.00 · 44.4%
Pt
3.00 · 33.3%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-0.5541
eV/atom
Corrected total energy
-78.2333
eV
Raw total energy
-78.2333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0403
eV
DOS at Fermi level
6.9806
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_847_spg12

Decomposition

Nb6Pt5Rh Nb2PtRh5 NbRh3

Computed at

2023-06-27 11:37:37.751239

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: agm005653768).

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 agm005653768
data_agm005653768
_cell_length_a     3.96296
_cell_length_b     4.93081
_cell_length_c     8.59733
_cell_angle_alpha  73.06815
_cell_angle_beta   76.67489
_cell_angle_gamma  66.30570
_cell_volume       145.92752
_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 0.67062 0.55216 0.10659 1.00000
  Nb2 Nb 0.01275 0.30625 0.66825 1.00000
  Nb3 Nb 0.98725 0.69375 0.33175 1.00000
  Nb4 Nb 0.32938 0.44784 0.89341 1.00000
  Pt1 Pt 0.33505 0.77109 0.55882 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.66495 0.22891 0.44118 1.00000
  Rh1 Rh 0.33406 0.11264 0.21925 1.00000
  Rh2 Rh 0.66594 0.88736 0.78075 1.00000
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