NdNi9P5

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295509 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NdNi9P5

MP-ID

mp-3295509

Elements

Sites

Density

7.2296

g/cm³

Volume

380.06

Å³

Cell a

6.4407

Cell b

6.4407

Cell c

10.5793

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
15.89	5.5778	4.0	(1,0,-1,0)
23.17	3.8382	26.7	(1,0,-1,2)
27.70	3.2204	4.2	(2,-1,-1,0)
29.98	2.9807	20.9	(1,0,-1,3)
32.09	2.7889	20.2	(2,-2,0,0)
32.09	2.7889	40.4	(2,0,-2,0)
32.55	2.7507	74.4	(2,-1,-1,2)
33.22	2.6968	1.5	(2,0,-2,1)
33.89	2.6448	1.3	(0,0,0,4)
36.42	2.4670	100.0	(2,0,-2,2)
37.64	2.3898	40.0	(1,-1,0,4)
37.64	2.3898	20.0	(1,0,-1,4)
41.27	2.1875	5.9	(2,0,-2,3)
42.90	2.1082	8.3	(3,-1,-2,0)
42.90	2.1082	4.1	(2,1,-3,0)
43.78	2.0676	7.3	(3,-2,-1,1)
43.78	2.0676	7.3	(3,-1,-2,1)
44.32	2.0439	11.6	(2,-1,-1,4)
45.87	1.9783	8.6	(1,0,-1,5)
47.37	1.9191	20.7	(2,-2,0,4)
47.37	1.9191	10.3	(2,0,-2,4)
48.99	1.8593	1.4	(3,0,-3,0)
49.79	1.8312	12.1	(3,-3,0,1)
49.79	1.8312	24.3	(3,0,-3,1)

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Energy Properties

Formation Energy/atom

-0.71772

eV/atom

Energy/atom

-12.86864

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.8686

eV/atom

Volume/atom

12.67

Å³

c/a Ratio

1.6426

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0112

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.600

Element Family

3d-TM

Solute Fraction

0.400

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8532

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0938

J/mol·K

Ω Parameter

0.2421

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.338%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2528

smaller = more stable mixing

VEC

7.867

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.014

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7766

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnaj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295509

Reference Citation

The crystal structure and related material properties of NdNi9P5 were obtained from the Materials Project database (MP-ID: mp-3295509, 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_NdNi9P5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44069435
_cell_length_b   6.44069473
_cell_length_c   10.57929533
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000822
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdNi9P5
_chemical_formula_sum   'Nd2 Ni18 P10'
_cell_volume   380.06050574
_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
  Nd  Nd0  1  0.00000000  0.00000000  0.50000000  1.0
  Nd  Nd1  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni2  1  0.46412590  0.92825180  0.89309881  1.0
  Ni  Ni3  1  0.92825180  0.46412590  0.10690119  1.0
  Ni  Ni4  1  0.53587410  0.07174820  0.10690119  1.0
  Ni  Ni5  1  0.07174820  0.53587410  0.60690119  1.0
  Ni  Ni6  1  0.20234489  0.40468978  0.25000000  1.0
  Ni  Ni7  1  0.79765511  0.20234489  0.75000000  1.0
  Ni  Ni8  1  0.40468978  0.20234489  0.75000000  1.0
  Ni  Ni9  1  0.59531022  0.79765511  0.25000000  1.0
  Ni  Ni10  1  0.20234489  0.79765511  0.25000000  1.0
  Ni  Ni11  1  0.79765511  0.59531022  0.75000000  1.0
  Ni  Ni12  1  0.46412590  0.92825180  0.60690119  1.0
  Ni  Ni13  1  0.53587410  0.46412590  0.39309881  1.0
  Ni  Ni14  1  0.92825180  0.46412590  0.39309881  1.0
  Ni  Ni15  1  0.07174820  0.53587410  0.89309881  1.0
  Ni  Ni16  1  0.46412590  0.53587410  0.89309881  1.0
  Ni  Ni17  1  0.53587410  0.07174820  0.39309881  1.0
  Ni  Ni18  1  0.53587410  0.46412590  0.10690119  1.0
  Ni  Ni19  1  0.46412590  0.53587410  0.60690119  1.0
  P  P20  1  0.17282657  0.34565413  0.75000000  1.0
  P  P21  1  0.82717343  0.17282657  0.25000000  1.0
  P  P22  1  0.17282657  0.82717343  0.75000000  1.0
  P  P23  1  0.82717343  0.65434587  0.25000000  1.0
  P  P24  1  0.33333300  0.66666700  0.43851186  1.0
  P  P25  1  0.66666700  0.33333300  0.93851186  1.0
  P  P26  1  0.66666700  0.33333300  0.56148814  1.0
  P  P27  1  0.33333300  0.66666700  0.06148814  1.0
  P  P28  1  0.34565413  0.17282657  0.25000000  1.0
  P  P29  1  0.65434587  0.82717343  0.75000000  1.0

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