NiPRh

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1018823 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

NiPRh

MP-ID

mp-1018823

Elements

Sites

Density

8.9882

g/cm³

Volume

71.15

Å³

Cell a

3.4941

Cell b

3.4941

Cell c

5.8283

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

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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)

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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

Å³

c/a Ratio

1.6681

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.1137

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.024%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1576

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.707

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmnpg aaadsyyc aaaemapa aaaeuoug aaafbyru

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

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