Li6TiNi3(PO4)6

高熵材料 HEA

MP-ID: mp-850943 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li6TiNi3(PO4)6

MP-ID

mp-850943

Elements

Sites

Density

2.9627

g/cm³

Volume

468.24

Å³

Cell a

8.6019

Cell b

8.6395

Cell c

8.6589

α Angle

61.41

β Angle

61.28

γ Angle

61.18

Space Group

Point Group

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
12.31	7.1912	1.1	(0,0,1)
12.35	7.1681	2.3	(0,1,0)
12.42	7.1282	1.1	(1,0,0)
12.68	6.9794	1.9	(1,1,1)
14.37	6.1630	31.4	(1,1,0)
14.37	6.1625	58.3	(0,1,1)
14.38	6.1605	30.0	(1,0,1)
20.11	4.4165	60.1	(0,1,-1)
20.19	4.3986	49.3	(1,0,-1)
20.24	4.3871	50.9	(1,-1,0)
20.52	4.3272	98.8	(1,1,2)
20.57	4.3180	100.0	(1,2,1)
20.66	4.2999	95.3	(2,1,1)
23.72	3.7504	2.6	(1,-1,1)
23.83	3.7348	86.0	(1,0,2)
23.86	3.7300	85.1	(0,1,2)
23.86	3.7294	87.1	(1,2,0)
23.92	3.7203	81.5	(0,2,1)
23.97	3.7125	83.7	(2,1,0)
24.00	3.7082	86.4	(2,0,1)
24.76	3.5956	1.1	(0,0,2)
25.53	3.4897	14.8	(2,2,2)
28.98	3.0815	54.5	(2,2,0)
28.98	3.0813	60.5	(0,2,2)

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Energy Properties

Formation Energy/atom

-2.45286

eV/atom

Energy/atom

-7.15120

eV/atom

Energy above Hull

0.0836

eV/atom

Uncorrected Energy

-6.5484

eV/atom

Volume/atom

11.71

Å³

c/a Ratio

1.0066

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0344

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.150

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1621

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6619

J/mol·K

Ω Parameter

0.1326

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.492%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9441

smaller = more stable mixing

VEC

4.150

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.798

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7221

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzhhf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850943

Reference Citation

The crystal structure and related material properties of Li6TiNi3(PO4)6 were obtained from the Materials Project database (MP-ID: mp-850943, 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_Li6TiNi3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.60191000
_cell_length_b   8.63950317
_cell_length_c   8.65884547
_cell_angle_alpha   61.41137694
_cell_angle_beta   61.28442883
_cell_angle_gamma   61.18166426
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li6TiNi3(PO4)6
_chemical_formula_sum   'Li6 Ti1 Ni3 P6 O24'
_cell_volume   468.23499808
_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  0.97703600  0.99888900  0.98414800  1.0
  Li  Li1  1  0.25609500  0.64851000  0.84243500  1.0
  Li  Li2  1  0.52086000  0.51229700  0.49654100  1.0
  Li  Li3  1  0.70585600  0.35751200  0.15011400  1.0
  Li  Li4  1  0.34949200  0.16015000  0.70007500  1.0
  Li  Li5  1  0.15641700  0.70153100  0.35318800  1.0
  Ti  Ti6  1  0.14865800  0.14644500  0.14802400  1.0
  Ni  Ni7  1  0.85733100  0.85860700  0.85380500  1.0
  Ni  Ni8  1  0.64244900  0.64404700  0.64118100  1.0
  Ni  Ni9  1  0.35395200  0.35307900  0.35244700  1.0
  P  P10  1  0.95361600  0.55207900  0.24988900  1.0
  P  P11  1  0.55009400  0.25097000  0.95551400  1.0
  P  P12  1  0.24998100  0.95817700  0.54875900  1.0
  P  P13  1  0.75250600  0.04689800  0.45242300  1.0
  P  P14  1  0.45068900  0.75110600  0.03778700  1.0
  P  P15  1  0.04599400  0.46063800  0.75515000  1.0
  O  O16  1  0.86521100  0.49282000  0.73752900  1.0
  O  O17  1  0.72399000  0.87353800  0.47956100  1.0
  O  O18  1  0.94139500  0.73698300  0.08630500  1.0
  O  O19  1  0.44680500  0.71876900  0.88045700  1.0
  O  O20  1  0.76609000  0.55469700  0.40828100  1.0
  O  O21  1  0.01295300  0.38515600  0.18397000  1.0
  O  O22  1  0.74111800  0.10003700  0.91796600  1.0
  O  O23  1  0.52641000  0.42232100  0.77976800  1.0
  O  O24  1  0.40555900  0.76546000  0.55326600  1.0
  O  O25  1  0.81985700  0.99946900  0.60790000  1.0
  O  O26  1  0.89745600  0.10134900  0.25222000  1.0
  O  O27  1  0.61535100  0.80897500  0.98222300  1.0
  O  O28  1  0.38539800  0.17832300  0.02128900  1.0
  O  O29  1  0.09760400  0.92815000  0.74188200  1.0
  O  O30  1  0.17885300  0.01806400  0.38674600  1.0
  O  O31  1  0.57879600  0.22779700  0.45648600  1.0
  O  O32  1  0.45626900  0.57825100  0.21969600  1.0
  O  O33  1  0.25390100  0.90067900  0.10215000  1.0
  O  O34  1  0.03788500  0.60808100  0.81281200  1.0
  O  O35  1  0.22241800  0.45592200  0.57516500  1.0
  O  O36  1  0.53205100  0.29832400  0.11523000  1.0
  O  O37  1  0.10121800  0.25801100  0.89917600  1.0
  O  O38  1  0.31001200  0.11139500  0.52367200  1.0
  O  O39  1  0.11237900  0.52549400  0.30576900  1.0

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