Nb5(NiP)4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-10430 · Space group: I4/m (#87)

Materials Project API

Basic Information

Formula

Nb5(NiP)4

MP-ID

mp-10430

Elements

Sites

Density

7.8330

g/cm³

Volume

174.51

Å³

Cell a

3.5193

Cell b

7.2583

Cell c

7.2583

α Angle

86.63

β Angle

75.97

γ Angle

75.97

Space Group

I4/m

Point Group

4/m

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 24)

2θ	d (Å)	I	hkl
25.30	3.5209	1.1	(0,2,0)
26.87	3.3182	2.8	(1,1,0)
28.34	3.1492	5.1	(0,2,1)
32.42	2.7613	29.6	(1,1,-1)
36.08	2.4897	6.2	(0,2,2)
37.23	2.4148	13.9	(1,-1,2)
37.23	2.4148	41.8	(1,-1,-1)
38.35	2.3473	22.3	(0,3,0)
40.51	2.2268	29.5	(0,3,1)
41.56	2.1728	100.0	(1,1,-2)
45.55	1.9914	14.2	(1,-2,2)
45.55	1.9914	11.1	(1,3,2)
46.50	1.9531	34.2	(0,3,2)
51.97	1.7597	24.5	(2,1,1)
52.81	1.7334	1.4	(1,-2,3)
53.67	1.7079	1.6	(0,4,1)
58.63	1.5746	3.8	(0,4,2)
62.58	1.4844	2.9	(1,-3,3)
62.58	1.4844	2.9	(1,4,3)
64.89	1.4370	1.0	(2,-1,-1)
65.63	1.4226	2.3	(1,-4,1)
65.63	1.4226	7.0	(1,5,0)
66.38	1.4084	9.7	(0,4,3)
66.40	1.4080	4.2	(2,-2,1)

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Energy Properties

Formation Energy/atom

-0.84828

eV/atom

Energy/atom

-8.17820

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.8542

eV/atom

Volume/atom

13.42

Å³

c/a Ratio

2.0624

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

Nb · 0.385

Element Family

4d-TM

Solute Fraction

0.615

Interstitial Fraction

0.308

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0928

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0858

J/mol·K

Ω Parameter

0.4112

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.814%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2449

smaller = more stable mixing

VEC

6.538

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.274

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9947

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmyme aaadsubs aaaekmdm aaaergmm aaafskfz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10430

Reference Citation

The crystal structure and related material properties of Nb5(NiP)4 were obtained from the Materials Project database (MP-ID: mp-10430, 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_Nb5(NiP)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51932702
_cell_length_b   7.25833482
_cell_length_c   7.25833504
_cell_angle_alpha   86.63055824
_cell_angle_beta   75.96978318
_cell_angle_gamma   75.96979635
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb5(NiP)4
_chemical_formula_sum   'Nb5 Ni4 P4'
_cell_volume   174.51290768
_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  0.80544016  0.06334697  0.32577172  1.0
  Nb  Nb1  1  0.13121287  0.67422828  0.06334697  1.0
  Nb  Nb2  1  0.86878713  0.32577172  0.93665303  1.0
  Nb  Nb3  1  0.19455984  0.93665303  0.67422828  1.0
  Nb  Nb4  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni5  1  0.91620477  0.69342446  0.47416701  1.0
  Ni  Ni6  1  0.08379523  0.30657554  0.52583299  1.0
  Ni  Ni7  1  0.60962922  0.47416701  0.30657554  1.0
  Ni  Ni8  1  0.39037078  0.52583299  0.69342446  1.0
  P  P9  1  0.55474216  0.20684221  0.68367148  1.0
  P  P10  1  0.23841563  0.31632852  0.20684221  1.0
  P  P11  1  0.76158437  0.68367148  0.79315779  1.0
  P  P12  1  0.44525784  0.79315779  0.31632852  1.0

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