LiTi3Nb(CuO4)3

高熵材料 HEA

MP-ID: mp-849772 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiTi3Nb(CuO4)3

MP-ID

mp-849772

Elements

Sites

Density

4.9312

g/cm³

Volume

210.83

Å³

Cell a

6.4525

Cell b

6.4788

Cell c

6.5215

α Angle

109.37

β Angle

109.38

γ Angle

109.29

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
16.59	5.3431	2.2	(0,0,1)
16.69	5.3111	2.0	(0,1,0)
16.71	5.3039	2.0	(0,1,-1)
16.75	5.2933	49.8	(1,0,-1)
16.76	5.2893	49.6	(1,0,0)
16.81	5.2732	49.4	(1,-1,0)
23.68	3.7572	5.9	(1,-1,-1)
23.73	3.7492	5.5	(1,-1,1)
23.78	3.7413	5.1	(1,1,-1)
28.99	3.0801	1.4	(0,1,1)
29.03	3.0760	17.9	(1,0,-2)
29.03	3.0759	1.3	(0,1,-2)
29.05	3.0736	18.0	(1,0,1)
29.13	3.0653	17.6	(1,1,0)
29.14	3.0641	17.0	(1,1,-2)
29.21	3.0575	1.2	(0,2,-1)
29.22	3.0559	16.8	(1,-2,0)
29.26	3.0524	16.8	(1,-2,1)
29.32	3.0463	1.4	(2,-1,-1)
29.33	3.0451	1.2	(2,0,-1)
29.35	3.0434	1.9	(2,-1,0)
33.54	2.6716	99.0	(0,0,2)
33.75	2.6555	99.5	(0,2,0)
33.80	2.6520	100.0	(0,2,-2)

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Energy Properties

Formation Energy/atom

-2.50269

eV/atom

Energy/atom

-7.87118

eV/atom

Energy above Hull

0.0837

eV/atom

Uncorrected Energy

-7.4590

eV/atom

Volume/atom

10.54

Å³

c/a Ratio

1.0107

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014230

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

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1752

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7707

J/mol·K

Ω Parameter

0.0926

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.249%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9136

smaller = more stable mixing

VEC

4.950

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-72.617

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7302

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzojb aaaeagre

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849772

Reference Citation

The crystal structure and related material properties of LiTi3Nb(CuO4)3 were obtained from the Materials Project database (MP-ID: mp-849772, 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_LiTi3Nb(CuO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.45253100
_cell_length_b   6.47876873
_cell_length_c   6.52149671
_cell_angle_alpha   109.37127980
_cell_angle_beta   109.38043386
_cell_angle_gamma   109.28967143
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiTi3Nb(CuO4)3
_chemical_formula_sum   'Li1 Ti3 Nb1 Cu3 O12'
_cell_volume   210.82742888
_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  0.95418100  0.91354500  0.87596600  1.0
  Ti  Ti1  1  0.48216700  0.48283900  0.47597000  1.0
  Ti  Ti2  1  0.00356900  0.99238700  0.48113000  1.0
  Ti  Ti3  1  0.98684900  0.48649000  0.98165100  1.0
  Nb  Nb4  1  0.50374000  0.00080100  0.99472500  1.0
  Cu  Cu5  1  0.49920200  0.49778800  0.99643100  1.0
  Cu  Cu6  1  0.50360400  0.99828600  0.50079700  1.0
  Cu  Cu7  1  0.99801500  0.50284800  0.50048400  1.0
  O  O8  1  0.17900400  0.31094000  0.48959700  1.0
  O  O9  1  0.52188200  0.82099500  0.69566200  1.0
  O  O10  1  0.13179900  0.82186200  0.31244900  1.0
  O  O11  1  0.30940400  0.48858700  0.18001200  1.0
  O  O12  1  0.69182900  0.86797500  0.17919200  1.0
  O  O13  1  0.17230800  0.69644300  0.87148000  1.0
  O  O14  1  0.82160100  0.31343500  0.13151600  1.0
  O  O15  1  0.69655400  0.51612000  0.82088100  1.0
  O  O16  1  0.30104200  0.12554700  0.81890600  1.0
  O  O17  1  0.87537000  0.17972100  0.69856900  1.0
  O  O18  1  0.48921100  0.17879300  0.31159700  1.0
  O  O19  1  0.81766900  0.69359400  0.51098500  1.0

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