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NbPt4Rh

Alexandria ALEX

Alex-ID: agm005751505 · Space group: C2/m (#12)

Basic Information

Formula
NbPt4Rh
Alex-ID
agm005751505
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
93.89
ų
Cell a
4.8757
Å
Cell b
4.8757
Å
Cell c
4.8516
Å
α angle
80.12
°
β angle
80.12
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbPt4Rh
Nb
1.00 · 16.7%
Pt
4.00 · 66.7%
Rh
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0369
eV/atom
Formation energy
-0.4259
eV/atom
Corrected total energy
-44.3286
eV
Raw total energy
-44.3286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
5.3642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1911_spg12

Decomposition

NbPt4Rh

Computed at

2023-07-30 18:10:31.452501

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: agm005751505).

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 agm005751505
data_agm005751505
_cell_length_a     4.87572
_cell_length_b     4.87572
_cell_length_c     4.85159
_cell_angle_alpha  80.11510
_cell_angle_beta   80.11654
_cell_angle_gamma  119.93338
_cell_volume       93.88778
_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 0.49816 0.00275 0.00129 1.00000
  Pt1 Pt 0.33286 0.16787 0.50133 1.00000
  Pt2 Pt 0.66341 0.83750 0.50125 1.00000
  Pt3 Pt 0.83377 0.66702 0.00136 1.00000
  Pt4 Pt 0.16252 0.33844 0.00124 1.00000
  Rh1 Rh 0.99811 0.50270 0.50133 1.00000
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