Basic Information
Formula
NiPRh
MP-ID
mp-1018823
Elements
3
Sites
6
Density
8.9882
g/cm³
Volume
71.15
ų
Cell a
3.4941
Å
Cell b
3.4941
Å
Cell c
5.8283
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 29.81 | 2.9968 | 25.5 | (1,0,1) |
| 30.68 | 2.9142 | 1.8 | (0,0,2) |
| 36.36 | 2.4707 | 17.2 | (1,1,0) |
| 39.62 | 2.2747 | 100.0 | (1,1,1) |
| 40.30 | 2.2380 | 58.3 | (1,0,2) |
| 46.76 | 1.9428 | 17.8 | (0,0,3) |
| 48.29 | 1.8845 | 31.8 | (1,1,2) |
| 52.37 | 1.7470 | 46.9 | (2,0,0) |
| 54.00 | 1.6980 | 19.2 | (1,0,3) |
| 61.43 | 1.5093 | 6.8 | (2,1,1) |
| 68.09 | 1.3771 | 24.0 | (2,1,2) |
| 72.80 | 1.2990 | 17.8 | (2,0,3) |
| 75.79 | 1.2551 | 14.3 | (1,1,4) |
| 77.23 | 1.2353 | 14.3 | (2,2,0) |
| 78.56 | 1.2176 | 12.6 | (2,1,3) |
| 82.81 | 1.1657 | 2.3 | (0,0,5) |
| 84.91 | 1.1421 | 1.3 | (3,0,1) |
| 88.40 | 1.1058 | 7.5 | (1,0,5) |
| 88.49 | 1.1049 | 3.0 | (3,1,0) |
Energy Properties
Formation Energy/atom
-0.69060
eV/atom
Energy/atom
-15.73060
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.7306
eV/atom
Volume/atom
11.86
ų
c/a Ratio
1.6681
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
Ni · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.333
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.595
Family
Ni-rich Multi-Component
Matrix Element
Ni · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018823
Reference Citation
The crystal structure and related material properties of NiPRh were obtained from the Materials Project database (MP-ID: mp-1018823, 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_NiPRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.49404788
_cell_length_b 3.49404788
_cell_length_c 5.82834334
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NiPRh
_chemical_formula_sum 'Ni2 P2 Rh2'
_cell_volume 71.15457541
_cell_formula_units_Z 2
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
Ni Ni0 1 0.75000000 0.25000000 -0.00000000 1.0
Ni Ni1 1 0.25000000 0.75000000 -0.00000000 1.0
P P2 1 0.75000000 0.75000000 0.75330506 1.0
P P3 1 0.25000000 0.25000000 0.24669494 1.0
Rh Rh4 1 0.75000000 0.75000000 0.36847759 1.0
Rh Rh5 1 0.25000000 0.25000000 0.63152241 1.0
