Li2Ni3P9O28

高熵材料 HEA

MP-ID: mp-867594 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2Ni3P9O28

MP-ID

mp-867594

Elements

Sites

Density

3.1861

g/cm³

Volume

477.77

Å³

Cell a

7.0077

Cell b

9.0106

Cell c

9.0864

α Angle

110.56

β Angle

110.05

γ Angle

99.36

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
11.08	7.9876	8.9	(0,1,0)
13.90	6.3720	22.3	(1,0,-1)
17.49	5.0707	100.0	(1,1,-1)
18.12	4.8963	61.9	(1,-1,-1)
21.93	4.0533	8.8	(1,0,1)
23.20	3.8342	14.0	(0,0,2)
23.37	3.8062	39.0	(1,-2,1)
24.10	3.6921	49.3	(0,2,-2)
25.90	3.4400	16.9	(1,2,-1)
27.16	3.2829	26.3	(2,-1,0)
28.65	3.1163	27.1	(2,0,0)
28.76	3.1037	8.6	(1,1,1)
29.40	3.0376	1.6	(0,2,1)
29.63	3.0149	1.4	(1,1,-3)
29.82	2.9965	11.3	(2,1,-2)
29.95	2.9831	75.3	(0,1,2)
30.17	2.9624	32.7	(2,-2,0)
30.58	2.9234	17.6	(2,-1,-2)
31.38	2.8507	35.1	(0,3,-2)
31.56	2.8349	13.4	(1,0,-3)
31.89	2.8066	21.5	(1,2,-3)
33.66	2.6625	5.0	(0,3,0)
34.08	2.6306	5.9	(2,1,0)
35.40	2.5353	3.5	(2,2,-2)

Get direct link

Energy Properties

Formation Energy/atom

-2.29108

eV/atom

Energy/atom

-7.25394

eV/atom

Energy above Hull

0.0911

eV/atom

Uncorrected Energy

-6.6144

eV/atom

Volume/atom

11.38

Å³

c/a Ratio

1.2966

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9994

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006280

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.214

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9339

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7643

J/mol·K

Ω Parameter

0.3142

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.479%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7388

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.168

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6737

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzxyr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867594

Reference Citation

The crystal structure and related material properties of Li2Ni3P9O28 were obtained from the Materials Project database (MP-ID: mp-867594, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li2Ni3P9O28
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.00766900
_cell_length_b   9.01063437
_cell_length_c   9.08640166
_cell_angle_alpha   110.56498665
_cell_angle_beta   110.05363555
_cell_angle_gamma   99.35786024
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Ni3P9O28
_chemical_formula_sum   'Li2 Ni3 P9 O28'
_cell_volume   477.77026278
_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
  Li  Li0  1  0.69132600  0.96047300  0.21414000  1.0
  Li  Li1  1  0.30867400  0.03952700  0.78586000  1.0
  Ni  Ni2  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni3  1  0.24458000  0.98874700  0.24725500  1.0
  Ni  Ni4  1  0.75542000  0.01125300  0.75274500  1.0
  P  P5  1  0.30091900  0.75533300  0.44498900  1.0
  P  P6  1  0.79227100  0.76205100  0.93423000  1.0
  P  P7  1  0.68533700  0.69917400  0.41564200  1.0
  P  P8  1  0.17039100  0.68441800  0.90025800  1.0
  P  P9  1  0.00000000  0.50000000  0.50000000  1.0
  P  P10  1  0.31466300  0.30082600  0.58435800  1.0
  P  P11  1  0.82960900  0.31558200  0.09974200  1.0
  P  P12  1  0.69908100  0.24466700  0.55501100  1.0
  P  P13  1  0.20772900  0.23794900  0.06577000  1.0
  O  O14  1  0.41083600  0.90906700  0.62043600  1.0
  O  O15  1  0.91115600  0.90792400  0.11609200  1.0
  O  O16  1  0.30801400  0.86450600  0.02748700  1.0
  O  O17  1  0.81558800  0.87942200  0.54708500  1.0
  O  O18  1  0.72768100  0.81092000  0.78496900  1.0
  O  O19  1  0.22630600  0.78962900  0.28772800  1.0
  O  O20  1  0.64233300  0.69344000  0.23632900  1.0
  O  O21  1  0.12554000  0.66452800  0.70937100  1.0
  O  O22  1  0.58303300  0.64857400  0.90498000  1.0
  O  O23  1  0.10348300  0.62790800  0.42727400  1.0
  O  O24  1  0.46038800  0.64641400  0.42555000  1.0
  O  O25  1  0.93894500  0.64682300  0.90065100  1.0
  O  O26  1  0.23543400  0.54464200  0.94029000  1.0
  O  O27  1  0.77495000  0.56229600  0.45528100  1.0
  O  O28  1  0.76456600  0.45535800  0.05971000  1.0
  O  O29  1  0.22505000  0.43770400  0.54471900  1.0
  O  O30  1  0.53961200  0.35358600  0.57445000  1.0
  O  O31  1  0.06105500  0.35317700  0.09934900  1.0
  O  O32  1  0.41696700  0.35142600  0.09502000  1.0
  O  O33  1  0.89651700  0.37209200  0.57272600  1.0
  O  O34  1  0.35766700  0.30656000  0.76367100  1.0
  O  O35  1  0.87446000  0.33547200  0.29062900  1.0
  O  O36  1  0.27231900  0.18908000  0.21503100  1.0
  O  O37  1  0.77369400  0.21037100  0.71227200  1.0
  O  O38  1  0.69198600  0.13549400  0.97251300  1.0
  O  O39  1  0.18441200  0.12057800  0.45291500  1.0
  O  O40  1  0.58916400  0.09093300  0.37956400  1.0
  O  O41  1  0.08884400  0.09207600  0.88390800  1.0

Get direct link