Li2Si4Ni5O14

High-Entropy Materials HEA

MP-ID: mp-801707 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li2Si4Ni5O14

MP-ID

mp-801707

Elements

Sites

Density

3.8178

g/cm³

Volume

279.97

Å³

Cell a

7.4925

Cell b

7.9238

Cell c

5.4206

α Angle

91.01

β Angle

105.25

γ Angle

114.34

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
12.39	7.1450	4.5	(0,1,0)
13.58	6.5192	9.6	(1,0,0)
13.88	6.3801	15.1	(1,-1,0)
17.13	5.1757	36.2	(0,0,1)
19.68	4.5100	10.1	(0,1,-1)
20.26	4.3826	32.8	(1,-1,-1)
22.07	4.0269	9.1	(1,1,0)
23.83	3.7338	2.0	(1,-1,1)
24.15	3.6846	4.0	(1,1,-1)
24.64	3.6130	8.8	(2,-1,0)
24.92	3.5725	16.1	(0,2,0)
24.94	3.5704	4.2	(1,0,1)
26.21	3.3998	70.5	(2,-1,-1)
27.36	3.2596	11.8	(2,0,0)
27.97	3.1900	24.2	(2,-2,0)
28.22	3.1618	5.0	(1,-2,-1)
28.82	3.0981	100.0	(1,-2,1)
30.44	2.9370	4.7	(2,-2,-1)
31.55	2.8359	1.7	(1,1,1)
32.43	2.7609	16.3	(0,2,1)
33.24	2.6951	3.2	(1,0,-2)
33.41	2.6824	42.2	(1,2,0)
33.93	2.6424	17.5	(1,2,-1)
34.17	2.6242	1.3	(2,1,-1)

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Energy Properties

Formation Energy/atom

-0.08733

eV/atom

Energy/atom

-5.03498

eV/atom

Energy above Hull

2.2814

eV/atom

Uncorrected Energy

-4.1421

eV/atom

Volume/atom

11.20

Å³

c/a Ratio

0.7235

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0110

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.035760

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.560

Element Family

Metalloid-Nonmetal

Solute Fraction

0.440

Interstitial Fraction

0.160

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1419

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4934

J/mol·K

Ω Parameter

0.9887

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.129%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8778

smaller = more stable mixing

VEC

4.960

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.554

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8237

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtpyx aaabwbqa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-801707

Reference Citation

The crystal structure and related material properties of Li2Si4Ni5O14 were obtained from the Materials Project database (MP-ID: mp-801707, 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_Li2Si4Ni5O14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.49245800
_cell_length_b   7.92382272
_cell_length_c   5.42059474
_cell_angle_alpha   91.01033180
_cell_angle_beta   105.24878810
_cell_angle_gamma   114.33913658
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Si4Ni5O14
_chemical_formula_sum   'Li2 Si4 Ni5 O14'
_cell_volume   279.96685186
_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  0.45297400  0.22881000  0.10397400  1.0
  Li  Li1  1  0.54702600  0.77119000  0.89602600  1.0
  Si  Si2  1  0.86065600  0.49823400  0.22548500  1.0
  Si  Si3  1  0.39223400  0.79099900  0.21242900  1.0
  Si  Si4  1  0.60776600  0.20900100  0.78757100  1.0
  Si  Si5  1  0.13934400  0.50176600  0.77451500  1.0
  Ni  Ni6  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni7  1  0.81013800  0.07753800  0.39862200  1.0
  Ni  Ni8  1  0.70372000  0.63272000  0.58338200  1.0
  Ni  Ni9  1  0.29628000  0.36728000  0.41661800  1.0
  Ni  Ni10  1  0.18986200  0.92246200  0.60137800  1.0
  O  O11  1  0.57315300  0.88481100  0.18372900  1.0
  O  O12  1  0.95888800  0.79754300  0.34270100  1.0
  O  O13  1  0.27623900  0.52710600  0.01702900  1.0
  O  O14  1  0.73261000  0.40322100  0.32905600  1.0
  O  O15  1  0.26730600  0.03066800  0.19238700  1.0
  O  O16  1  0.43449200  0.68933500  0.41166700  1.0
  O  O17  1  0.01777600  0.30571800  0.22630900  1.0
  O  O18  1  0.98222400  0.69428200  0.77369100  1.0
  O  O19  1  0.56550800  0.31066500  0.58833300  1.0
  O  O20  1  0.73269400  0.96933200  0.80761300  1.0
  O  O21  1  0.26739000  0.59677900  0.67094400  1.0
  O  O22  1  0.72376100  0.47289400  0.98297100  1.0
  O  O23  1  0.04111200  0.20245700  0.65729900  1.0
  O  O24  1  0.42684700  0.11518900  0.81627100  1.0

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