Basic Information
Formula
NbPt5Rh3
MP-ID
mp-3202283
Elements
3
Sites
9
Density
16.9548
g/cm³
Volume
134.87
ų
Cell a
6.2242
Å
Cell b
6.2242
Å
Cell c
6.1780
Å
α Angle
95.65
°
β Angle
95.65
°
γ Angle
143.58
°
Space Group
Fmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oF
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.98 | 5.9124 | 10.1 | (1,-1,0) |
| 15.11 | 5.8638 | 1.5 | (0,0,1) |
| 21.34 | 4.1634 | 1.6 | (1,-1,1) |
| 25.27 | 3.5244 | 1.7 | (1,0,0) |
| 30.23 | 2.9562 | 5.6 | (2,-2,0) |
| 30.49 | 2.9319 | 1.0 | (0,0,2) |
| 33.25 | 2.6947 | 2.0 | (2,-1,0) |
| 33.37 | 2.6854 | 5.7 | (1,0,1) |
| 33.37 | 2.6854 | 5.7 | (1,0,-2) |
| 39.90 | 2.2594 | 50.0 | (2,-1,1) |
| 39.90 | 2.2594 | 100.0 | (1,-2,-1) |
| 39.90 | 2.2594 | 50.0 | (1,-2,2) |
| 46.05 | 1.9708 | 32.9 | (3,-3,0) |
| 46.46 | 1.9546 | 32.5 | (0,0,3) |
| 46.70 | 1.9450 | 32.1 | (1,1,-1) |
| 56.44 | 1.6304 | 1.1 | (2,-2,3) |
| 56.44 | 1.6304 | 1.1 | (2,-2,-3) |
| 56.65 | 1.6249 | 1.0 | (3,-1,-1) |
| 56.65 | 1.6249 | 1.0 | (1,-3,1) |
| 64.71 | 1.4405 | 2.0 | (3,-4,-1) |
| 67.49 | 1.3878 | 10.5 | (3,-3,3) |
| 67.49 | 1.3878 | 10.5 | (3,-3,-3) |
| 67.68 | 1.3844 | 10.5 | (4,-2,-1) |
| 67.68 | 1.3844 | 10.5 | (2,-4,1) |
Energy Properties
Formation Energy/atom
-0.37911
eV/atom
Energy/atom
-39.77704
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-39.7770
eV/atom
Volume/atom
14.99
ų
c/a Ratio
0.9926
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pt · 0.556
Element Family
N/A
Solute Fraction
0.444
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.563
Family
Pt-rich Multi-Component
Matrix Element
Pt · 0.556
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3202283
Reference Citation
The crystal structure and related material properties of NbPt5Rh3 were obtained from the Materials Project database (MP-ID: mp-3202283, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_NbPt5Rh3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22414587
_cell_length_b 6.22414530
_cell_length_c 6.17798658
_cell_angle_alpha 95.64619231
_cell_angle_beta 95.64618482
_cell_angle_gamma 143.58020109
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbPt5Rh3
_chemical_formula_sum 'Nb1 Pt5 Rh3'
_cell_volume 134.86670087
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 1 0.00246045 0.99753955 1.00000000 1.0
Pt Pt1 1 0.33667646 0.66332354 1.00000000 1.0
Pt Pt2 1 0.00220125 0.32963661 0.33183585 1.0
Pt Pt3 1 0.99810590 0.67214712 0.67025402 1.0
Pt Pt4 1 0.67036339 0.99779875 0.66816415 1.0
Pt Pt5 1 0.32785288 0.00189410 0.32974598 1.0
Rh Rh6 1 0.33851945 0.33677403 0.67529348 1.0
Rh Rh7 1 0.66322597 0.66148055 0.32470652 1.0
Rh Rh8 1 0.66059326 0.33940674 0.00000000 1.0
