Li7Ni2P7O24

High-Entropy Materials HEA

MP-ID: mp-867543 · Space group: P2/c (#13)

Materials Project API

Basic Information

Formula

Li7Ni2P7O24

MP-ID

mp-867543

Elements

Sites

Density

2.7424

g/cm³

Volume

928.58

Å³

Cell a

5.0678

Cell b

12.2175

Cell c

15.1132

α Angle

82.91

β Angle

90.00

γ Angle

90.00

Space Group

P2/c

Point Group

2/m

Crystal System

Monoclinic

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
11.80	7.4988	100.0	(0,0,2)
14.61	6.0620	98.7	(0,2,0)
15.07	5.8780	10.7	(0,2,1)
17.50	5.0678	7.6	(1,0,0)
17.64	5.0275	16.3	(0,2,2)
17.74	4.9992	24.1	(0,0,3)
18.48	4.8011	2.5	(1,0,1)
18.98	4.6757	7.3	(1,1,0)
19.62	4.5255	17.6	(1,1,1)
19.94	4.4532	16.3	(0,2,-2)
20.16	4.4046	7.6	(1,1,-1)
21.16	4.1988	29.0	(1,0,2)
21.60	4.1142	4.5	(0,2,3)
22.89	3.8854	51.4	(1,1,-2)
23.17	3.8382	5.4	(1,2,1)
24.10	3.6933	2.2	(1,2,-1)
24.44	3.6425	3.3	(0,2,-3)
24.95	3.5691	28.0	(1,2,2)
25.02	3.5590	41.4	(1,0,3)
25.46	3.4990	15.6	(1,1,3)
26.65	3.3452	4.5	(1,2,-2)
27.93	3.1941	3.1	(1,2,3)
28.24	3.1597	8.2	(1,3,0)
29.33	3.0448	16.1	(0,4,1)

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Energy Properties

Formation Energy/atom

-2.42930

eV/atom

Energy/atom

-6.96885

eV/atom

Energy above Hull

0.0914

eV/atom

Uncorrected Energy

-6.4296

eV/atom

Volume/atom

11.61

Å³

c/a Ratio

2.9822

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012920

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.175

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0663

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8654

J/mol·K

Ω Parameter

0.1610

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.523%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9606

smaller = more stable mixing

VEC

3.950

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.002

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7692

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedvng

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867543

Reference Citation

The crystal structure and related material properties of Li7Ni2P7O24 were obtained from the Materials Project database (MP-ID: mp-867543, 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_Li7Ni2P7O24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06777000
_cell_length_b   12.21751500
_cell_length_c   15.11314657
_cell_angle_alpha   82.90865406
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li7Ni2P7O24
_chemical_formula_sum   'Li14 Ni4 P14 O48'
_cell_volume   928.58102761
_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  0.27251400  0.48066600  0.05799500  1.0
  Li  Li1  1  0.17417100  0.11250600  0.13618200  1.0
  Li  Li2  1  0.72748600  0.98066600  0.05799500  1.0
  Li  Li3  1  0.82582900  0.61250600  0.13618200  1.0
  Li  Li4  1  0.84301700  0.44128900  0.40717700  1.0
  Li  Li5  1  0.15698300  0.94128900  0.40717700  1.0
  Li  Li6  1  0.29843200  0.25000000  0.50000000  1.0
  Li  Li7  1  0.70156800  0.75000000  0.50000000  1.0
  Li  Li8  1  0.84301700  0.05871100  0.59282300  1.0
  Li  Li9  1  0.15698300  0.55871100  0.59282300  1.0
  Li  Li10  1  0.17417100  0.38749400  0.86381800  1.0
  Li  Li11  1  0.27251400  0.01933400  0.94200500  1.0
  Li  Li12  1  0.82582900  0.88749400  0.86381800  1.0
  Li  Li13  1  0.72748600  0.51933400  0.94200500  1.0
  Ni  Ni14  1  0.36195000  0.29122100  0.28401500  1.0
  Ni  Ni15  1  0.63805000  0.79122100  0.28401500  1.0
  Ni  Ni16  1  0.36195000  0.20877900  0.71598500  1.0
  Ni  Ni17  1  0.63805000  0.70877900  0.71598500  1.0
  P  P18  1  0.55641000  0.25000000  0.00000000  1.0
  P  P19  1  0.44359000  0.75000000  0.00000000  1.0
  P  P20  1  0.86534500  0.34391400  0.13853200  1.0
  P  P21  1  0.13465500  0.84391400  0.13853200  1.0
  P  P22  1  0.62040100  0.05021500  0.27264300  1.0
  P  P23  1  0.37959900  0.55021500  0.27264300  1.0
  P  P24  1  0.85382700  0.19415200  0.39314600  1.0
  P  P25  1  0.14617300  0.69415200  0.39314600  1.0
  P  P26  1  0.85382700  0.30584800  0.60685400  1.0
  P  P27  1  0.14617300  0.80584800  0.60685400  1.0
  P  P28  1  0.62040100  0.44978500  0.72735700  1.0
  P  P29  1  0.37959900  0.94978500  0.72735700  1.0
  P  P30  1  0.86534500  0.15608600  0.86146800  1.0
  P  P31  1  0.13465500  0.65608600  0.86146800  1.0
  O  O32  1  0.40844100  0.14172200  0.01547800  1.0
  O  O33  1  0.59155900  0.64172200  0.01547800  1.0
  O  O34  1  0.75979500  0.24692300  0.08175800  1.0
  O  O35  1  0.86874600  0.45279700  0.07671800  1.0
  O  O36  1  0.24020500  0.74692300  0.08175800  1.0
  O  O37  1  0.13125400  0.95279700  0.07671800  1.0
  O  O38  1  0.13512400  0.29741400  0.16828000  1.0
  O  O39  1  0.74249800  0.01595900  0.18841000  1.0
  O  O40  1  0.67650200  0.34898700  0.21596300  1.0
  O  O41  1  0.86487600  0.79741400  0.16828000  1.0
  O  O42  1  0.25750200  0.51595900  0.18841000  1.0
  O  O43  1  0.39324500  0.13285700  0.24780900  1.0
  O  O44  1  0.32349800  0.84898700  0.21596300  1.0
  O  O45  1  0.60675500  0.63285700  0.24780900  1.0
  O  O46  1  0.86301200  0.11490900  0.31437000  1.0
  O  O47  1  0.13698800  0.61490900  0.31437000  1.0
  O  O48  1  0.03735100  0.29235900  0.36086800  1.0
  O  O49  1  0.46736100  0.45813900  0.34436000  1.0
  O  O50  1  0.56680900  0.23264600  0.40113300  1.0
  O  O51  1  0.96264900  0.79235900  0.36086800  1.0
  O  O52  1  0.53263900  0.95813900  0.34436000  1.0
  O  O53  1  0.43319100  0.73264600  0.40113300  1.0
  O  O54  1  0.96762500  0.12582400  0.47507700  1.0
  O  O55  1  0.03237500  0.62582400  0.47507700  1.0
  O  O56  1  0.96762500  0.37417600  0.52492300  1.0
  O  O57  1  0.03237500  0.87417600  0.52492300  1.0
  O  O58  1  0.56680900  0.26735400  0.59886700  1.0
  O  O59  1  0.46736100  0.04186100  0.65564000  1.0
  O  O60  1  0.03735100  0.20764100  0.63913200  1.0
  O  O61  1  0.43319100  0.76735400  0.59886700  1.0
  O  O62  1  0.53263900  0.54186100  0.65564000  1.0
  O  O63  1  0.96264900  0.70764100  0.63913200  1.0
  O  O64  1  0.86301200  0.38509100  0.68563000  1.0
  O  O65  1  0.13698800  0.88509100  0.68563000  1.0
  O  O66  1  0.39324500  0.36714300  0.75219100  1.0
  O  O67  1  0.67650200  0.15101300  0.78403700  1.0
  O  O68  1  0.60675500  0.86714300  0.75219100  1.0
  O  O69  1  0.74249800  0.48404100  0.81159000  1.0
  O  O70  1  0.13512400  0.20258600  0.83172000  1.0
  O  O71  1  0.32349800  0.65101300  0.78403700  1.0
  O  O72  1  0.25750200  0.98404100  0.81159000  1.0
  O  O73  1  0.86487600  0.70258600  0.83172000  1.0
  O  O74  1  0.86874600  0.04720300  0.92328200  1.0
  O  O75  1  0.75979500  0.25307700  0.91824200  1.0
  O  O76  1  0.13125400  0.54720300  0.92328200  1.0
  O  O77  1  0.24020500  0.75307700  0.91824200  1.0
  O  O78  1  0.40844100  0.35827800  0.98452200  1.0
  O  O79  1  0.59155900  0.85827800  0.98452200  1.0

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