Ni5(PO4)4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-935922 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Ni5(PO4)4

MP-ID

mp-935922

Elements

Sites

Density

3.8468

g/cm³

Volume

290.67

Å³

Cell a

7.9187

Cell b

8.0616

Cell c

4.9839

α Angle

91.72

β Angle

100.19

γ Angle

111.08

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

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
11.83	7.4832	55.3	(0,1,0)
12.23	7.2378	7.8	(1,0,0)
13.50	6.5582	5.2	(1,-1,0)
18.18	4.8797	4.0	(0,0,1)
19.79	4.4861	17.6	(1,0,-1)
19.98	4.4436	4.9	(1,1,0)
20.69	4.2924	100.0	(0,1,-1)
22.34	3.9801	4.5	(1,-2,0)
22.75	3.9093	40.5	(0,1,1)
22.99	3.8685	77.8	(2,-1,0)
23.72	3.7512	6.5	(1,-1,1)
23.78	3.7416	5.2	(0,2,0)
23.96	3.7144	76.5	(1,0,1)
27.20	3.2791	2.0	(2,-2,0)
27.57	3.2349	17.0	(2,0,-1)
28.55	3.1270	100.0	(0,2,-1)
28.92	3.0877	4.0	(1,-2,-1)
28.98	3.0808	26.4	(1,-2,1)
29.58	3.0204	59.5	(1,1,1)
30.70	2.9122	14.4	(1,2,0)
31.19	2.8676	20.2	(2,1,0)
31.58	2.8331	4.6	(0,2,1)
31.77	2.8168	8.9	(2,-1,1)
32.94	2.7193	23.5	(2,1,-1)

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Energy Properties

Formation Energy/atom

0.41514

eV/atom

Energy/atom

-4.77406

eV/atom

Energy above Hull

2.4936

eV/atom

Uncorrected Energy

-3.8262

eV/atom

Volume/atom

11.63

Å³

c/a Ratio

0.6294

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.8191

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.030340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.640

Element Family

Metalloid-Nonmetal

Solute Fraction

0.360

Interstitial Fraction

0.160

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9007

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4886

J/mol·K

Ω Parameter

0.8414

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.710%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6798

smaller = more stable mixing

VEC

5.360

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.840

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8199

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacbgna

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-935922

Reference Citation

The crystal structure and related material properties of Ni5(PO4)4 were obtained from the Materials Project database (MP-ID: mp-935922, 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_Ni5(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.91866700
_cell_length_b   8.06154949
_cell_length_c   4.98387841
_cell_angle_alpha   91.71500819
_cell_angle_beta   100.19180233
_cell_angle_gamma   111.07525037
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni5(PO4)4
_chemical_formula_sum   'Ni5 P4 O16'
_cell_volume   290.66836957
_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
  Ni  Ni0  1  0.23822000  0.90144400  0.76219700  1.0
  Ni  Ni1  1  0.31799300  0.35195400  0.58772600  1.0
  Ni  Ni2  1  0.68200700  0.64804600  0.41227400  1.0
  Ni  Ni3  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni4  1  0.76178000  0.09855600  0.23780300  1.0
  P  P5  1  0.43035000  0.14886900  0.21191900  1.0
  P  P6  1  0.02664200  0.61847800  0.29469900  1.0
  P  P7  1  0.97335800  0.38152200  0.70530100  1.0
  P  P8  1  0.56965000  0.85113100  0.78808100  1.0
  O  O9  1  0.38121500  0.25705000  0.37501400  1.0
  O  O10  1  0.12949500  0.22264500  0.67447900  1.0
  O  O11  1  0.42525600  0.64789000  0.81273600  1.0
  O  O12  1  0.44584400  0.09301600  0.75587100  1.0
  O  O13  1  0.03905200  0.69585400  0.78358400  1.0
  O  O14  1  0.96094800  0.30414600  0.21641600  1.0
  O  O15  1  0.26641200  0.08414200  0.03042600  1.0
  O  O16  1  0.87050500  0.77735500  0.32552100  1.0
  O  O17  1  0.57474400  0.35211000  0.18726400  1.0
  O  O18  1  0.90639700  0.25598400  0.83232400  1.0
  O  O19  1  0.09360300  0.74401600  0.16767600  1.0
  O  O20  1  0.82415400  0.35343300  0.50949100  1.0
  O  O21  1  0.55415600  0.90698400  0.24412900  1.0
  O  O22  1  0.61878500  0.74295000  0.62498600  1.0
  O  O23  1  0.17584600  0.64656700  0.49050900  1.0
  O  O24  1  0.73358800  0.91585800  0.96957400  1.0

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