LiNiPO4F

高熵材料 HEA

MP-ID: mp-939428 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

LiNiPO4F

MP-ID

mp-939428

Elements

Sites

Density

3.3896

g/cm³

Volume

175.97

Å³

Cell a

5.2033

Cell b

5.3210

Cell c

7.2492

α Angle

109.03

β Angle

105.94

γ Angle

98.65

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
13.77	6.4290	3.1	(0,0,1)
18.16	4.8854	63.4	(0,1,-1)
18.28	4.8520	53.4	(0,1,0)
18.39	4.8257	45.3	(1,0,0)
18.78	4.7242	30.5	(1,0,-1)
22.29	3.9880	45.5	(1,-1,0)
25.92	3.4376	29.3	(1,-1,1)
26.66	3.3433	47.0	(1,0,1)
26.67	3.3424	28.1	(1,-1,-1)
26.70	3.3388	2.7	(0,1,-2)
26.96	3.3069	28.4	(0,1,1)
27.75	3.2145	3.9	(0,0,2)
29.35	3.0434	2.9	(1,1,0)
29.70	3.0078	100.0	(1,1,-2)
34.09	2.6301	13.6	(0,2,-1)
34.90	2.5709	16.3	(2,0,-1)
35.31	2.5420	34.6	(1,-1,2)
36.45	2.4652	27.5	(1,-1,-2)
36.47	2.4638	2.4	(1,-2,1)
36.79	2.4427	49.4	(0,2,-2)
36.81	2.4415	27.1	(1,-2,0)
36.97	2.4314	7.0	(2,-1,0)
37.06	2.4260	37.0	(0,2,0)
37.27	2.4129	96.0	(2,0,0)

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Energy Properties

Formation Energy/atom

0.41798

eV/atom

Energy/atom

-3.93339

eV/atom

Energy above Hull

2.7439

eV/atom

Uncorrected Energy

-3.2145

eV/atom

Volume/atom

11.00

Å³

c/a Ratio

1.3932

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.1796

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.035120

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.125

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3863

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.5257

J/mol·K

Ω Parameter

0.4517

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.583%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9673

smaller = more stable mixing

VEC

4.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.840

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8614

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacblrw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-939428

Reference Citation

The crystal structure and related material properties of LiNiPO4F were obtained from the Materials Project database (MP-ID: mp-939428, 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_LiNiPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.20331300
_cell_length_b   5.32098821
_cell_length_c   7.24921998
_cell_angle_alpha   109.02582573
_cell_angle_beta   105.94468990
_cell_angle_gamma   98.64739986
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiNiPO4F
_chemical_formula_sum   'Li2 Ni2 P2 O8 F2'
_cell_volume   175.97444586
_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
  Li  Li0  1  0.53095300  0.16956100  0.19828000  1.0
  Li  Li1  1  0.46904700  0.83043900  0.80172000  1.0
  Ni  Ni2  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni3  1  0.50000000  0.50000000  0.50000000  1.0
  P  P4  1  0.92521900  0.59289200  0.76158600  1.0
  P  P5  1  0.07478100  0.40710800  0.23841400  1.0
  O  O6  1  0.54879500  0.68020000  0.07579800  1.0
  O  O7  1  0.96017800  0.99612000  0.34455100  1.0
  O  O8  1  0.03982200  0.00388000  0.65544900  1.0
  O  O9  1  0.86348900  0.39729400  0.39359300  1.0
  O  O10  1  0.45120500  0.31980000  0.92420200  1.0
  O  O11  1  0.13651100  0.60270600  0.60640700  1.0
  O  O12  1  0.98814500  0.53752100  0.12236400  1.0
  O  O13  1  0.01185400  0.46247900  0.87763600  1.0
  F  F14  1  0.59996700  0.79842700  0.26615800  1.0
  F  F15  1  0.40003300  0.20157300  0.73384200  1.0

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