NaHf(Ni2P)4

高熵材料 HEA

MP-ID: mp-3295690 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

NaHf(Ni2P)4

MP-ID

mp-3295690

Elements

Sites

Density

7.8270

g/cm³

Volume

168.65

Å³

Cell a

3.5187

Cell b

6.9235

Cell c

6.9235

α Angle

89.10

β Angle

90.00

γ Angle

90.00

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
12.79	6.9226	100.0	(0,1,0)
25.31	3.5187	9.9	(1,0,0)
25.74	3.4613	5.9	(0,2,0)
28.45	3.1368	8.8	(1,1,0)
28.65	3.1155	7.4	(0,2,1)
29.02	3.0766	21.2	(0,2,-1)
31.22	2.8648	32.8	(1,1,1)
36.41	2.4676	15.6	(1,2,0)
36.42	2.4670	5.4	(0,2,2)
37.02	2.4285	5.1	(0,2,-2)
38.60	2.3326	89.8	(1,2,1)
38.88	2.3161	91.5	(1,2,-1)
39.03	2.3075	5.9	(0,3,0)
41.04	2.1995	43.1	(0,3,1)
41.44	2.1789	39.4	(0,3,-1)
44.87	2.0200	11.2	(1,2,2)
45.38	1.9987	57.8	(1,2,-2)
46.98	1.9341	19.5	(0,3,2)
48.83	1.8651	67.5	(1,3,1)
49.18	1.8525	7.9	(1,3,-1)
51.98	1.7594	41.8	(2,0,0)
53.76	1.7052	5.5	(2,1,0)
54.45	1.6852	4.9	(0,4,1)
54.88	1.6728	29.2	(0,4,-1)

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Energy Properties

Formation Energy/atom

-0.64465

eV/atom

Energy/atom

-13.54305

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.5431

eV/atom

Volume/atom

12.05

Å³

c/a Ratio

1.9676

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0096

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.571

Element Family

3d-TM

Solute Fraction

0.429

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

0.2643

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.943%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3413

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-42.593

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnhi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295690

Reference Citation

The crystal structure and related material properties of NaHf(Ni2P)4 were obtained from the Materials Project database (MP-ID: mp-3295690, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_NaHf(Ni2P)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51873134
_cell_length_b   6.92346121
_cell_length_c   6.92346121
_cell_angle_alpha   89.10064948
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaHf(Ni2P)4
_chemical_formula_sum   'Na1 Hf1 Ni8 P4'
_cell_volume   168.64719871
_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
  Na  Na0  1  0.00000000  0.50000000  0.50000000  1.0
  Hf  Hf1  1  0.50000000  0.00000000  0.00000000  1.0
  Ni  Ni2  1  0.50000000  0.16473114  0.58304207  1.0
  Ni  Ni3  1  0.50000000  0.83526886  0.41695793  1.0
  Ni  Ni4  1  0.00000000  0.33342856  0.08269899  1.0
  Ni  Ni5  1  0.00000000  0.66657144  0.91730101  1.0
  Ni  Ni6  1  0.50000000  0.58304207  0.16473114  1.0
  Ni  Ni7  1  0.50000000  0.41695793  0.83526886  1.0
  Ni  Ni8  1  0.00000000  0.08269899  0.33342856  1.0
  Ni  Ni9  1  0.00000000  0.91730101  0.66657144  1.0
  P  P10  1  0.50000000  0.72557104  0.72557104  1.0
  P  P11  1  0.50000000  0.27442896  0.27442896  1.0
  P  P12  1  0.00000000  0.78227693  0.21772307  1.0
  P  P13  1  0.00000000  0.21772307  0.78227693  1.0

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