Li4Ti2Cu3Sb3O16

高熵材料 HEA

MP-ID: mp-776445 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Ti2Cu3Sb3O16

MP-ID

mp-776445

Elements

Sites

Density

5.0278

g/cm³

Volume

308.94

Å³

Cell a

6.1254

Cell b

6.1254

Cell c

9.7161

α Angle

86.55

β Angle

86.55

γ Angle

58.15

Space Group

Point Group

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
9.12	9.6930	3.7	(0,0,0,1)
16.60	5.3407	12.9	(1,1,-2,0)
17.05	5.2004	3.0	(1,0,-1,0)
18.31	4.8465	100.0	(0,0,0,2)
18.41	4.8200	31.9	(1,1,-2,1)
19.10	4.6479	38.1	(1,0,-1,1)
19.52	4.5472	7.1	(1,1,-2,-1)
19.64	4.5198	22.3	(1,0,-1,-1)
23.93	3.7187	12.5	(1,1,-2,2)
24.69	3.6063	12.9	(1,0,-1,2)
25.54	3.4877	5.2	(1,0,-1,-2)
25.66	3.4721	8.3	(1,1,-2,-2)
27.61	3.2310	1.7	(0,0,0,3)
29.23	3.0557	2.0	(2,1,-3,0)
31.36	2.8528	2.8	(1,1,-2,3)
31.44	2.8456	6.6	(1,-1,0,1)
32.12	2.7866	7.1	(1,0,-1,3)
33.13	2.7041	13.1	(1,0,-1,-3)
33.39	2.6839	6.8	(1,1,-2,-3)
33.56	2.6704	3.1	(2,2,-4,0)
33.74	2.6566	14.7	(2,1,-3,2)
34.21	2.6211	18.5	(2,2,-4,1)
34.49	2.6002	17.0	(2,0,-2,0)
35.39	2.5365	11.5	(1,-1,0,2)

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Energy Properties

Formation Energy/atom

-2.10448

eV/atom

Energy/atom

-6.65015

eV/atom

Energy above Hull

0.0828

eV/atom

Uncorrected Energy

-10.5144

eV/atom

Volume/atom

11.03

Å³

c/a Ratio

1.5862

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006470

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2649

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5164

J/mol·K

Ω Parameter

0.1351

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.581%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9704

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.152

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzklm aaagizfe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776445

Reference Citation

The crystal structure and related material properties of Li4Ti2Cu3Sb3O16 were obtained from the Materials Project database (MP-ID: mp-776445, 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_Li4Ti2Cu3Sb3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12540654
_cell_length_b   6.12540654
_cell_length_c   9.71607299
_cell_angle_alpha   86.55063038
_cell_angle_beta   86.55063038
_cell_angle_gamma   58.15264727
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti2Cu3Sb3O16
_chemical_formula_sum   'Li4 Ti2 Cu3 Sb3 O16'
_cell_volume   308.93732387
_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  0.68001362  0.68001362  0.90887727  1.0
  Li  Li1  1  0.00260345  0.00260345  0.00211839  1.0
  Li  Li2  1  0.02592312  0.02592312  0.47427898  1.0
  Li  Li3  1  0.32908849  0.32908849  0.39956215  1.0
  Ti  Ti4  1  0.63549126  0.63549126  0.46500810  1.0
  Ti  Ti5  1  0.31614008  0.31614008  0.00350034  1.0
  Cu  Cu6  1  0.81521372  0.33102120  0.20452863  1.0
  Cu  Cu7  1  0.33102120  0.81521372  0.20452863  1.0
  Cu  Cu8  1  0.17583593  0.17583593  0.71175601  1.0
  Sb  Sb9  1  0.82150322  0.82150322  0.21843633  1.0
  Sb  Sb10  1  0.67077053  0.17427484  0.71713326  1.0
  Sb  Sb11  1  0.17427484  0.67077053  0.71713326  1.0
  O  O12  1  0.81874156  0.33214375  0.59039797  1.0
  O  O13  1  0.51136421  0.51136421  0.35131288  1.0
  O  O14  1  0.66768335  0.66768335  0.11411818  1.0
  O  O15  1  0.98877915  0.98877915  0.29255793  1.0
  O  O16  1  0.00579145  0.00579145  0.81444653  1.0
  O  O17  1  0.33214375  0.81874156  0.59039797  1.0
  O  O18  1  0.96148680  0.53052845  0.35794423  1.0
  O  O19  1  0.53052845  0.96148680  0.35794423  1.0
  O  O20  1  0.16169390  0.16169390  0.08138298  1.0
  O  O21  1  0.85674214  0.85674214  0.60829225  1.0
  O  O22  1  0.50809192  0.04663492  0.84850273  1.0
  O  O23  1  0.04663492  0.50809192  0.84850273  1.0
  O  O24  1  0.34658671  0.34658671  0.60903276  1.0
  O  O25  1  0.64852046  0.14050818  0.09201277  1.0
  O  O26  1  0.49257959  0.49257959  0.83217576  1.0
  O  O27  1  0.14050818  0.64852046  0.09201277  1.0

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