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Li4Ti3Nb5O16

High-Entropy Materials HEA

MP-ID: mp-770800 · Space group: Cm (#8)

Basic Information

Formula
Li4Ti3Nb5O16
MP-ID
mp-770800
Elements
4
Sites
28
Density
4.7163
g/cm³
Volume
314.02
ų
Cell a
6.1060
Å
Cell b
6.1060
Å
Cell c
9.8121
Å
α Angle
89.28
°
β Angle
89.28
°
γ Angle
59.14
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.01 9.8111 16.7 (0,0,0,1)
16.70 5.3101 13.5 (1,1,-2,0)
16.91 5.2417 7.6 (1,0,-1,0)
18.08 4.9055 53.5 (0,0,0,2)
18.89 4.6986 47.1 (1,1,-2,1)
19.12 4.6419 28.3 (1,1,-2,-1)
19.14 4.6370 100.0 (1,0,-1,1)
19.26 4.6095 43.9 (1,0,-1,-1)
24.53 3.6296 15.8 (1,1,-2,2)
24.77 3.5945 8.2 (1,0,-1,2)
24.89 3.5775 10.1 (1,1,-2,-2)
24.95 3.5690 26.9 (1,0,-1,-2)
29.26 3.0524 3.8 (2,1,-3,0)
29.65 3.0135 1.8 (1,-1,0,0)
30.56 2.9250 1.7 (2,1,-3,1)
30.79 2.9044 4.0 (2,1,-3,-1)
31.05 2.8806 5.2 (1,-1,0,1)
31.93 2.8028 6.2 (1,1,-2,3)
32.16 2.7836 21.8 (1,0,-1,3)
32.36 2.7668 15.3 (1,1,-2,-3)
32.37 2.7657 21.0 (1,0,-1,-3)
33.76 2.6550 14.2 (2,2,-4,0)
34.21 2.6208 15.4 (2,0,-2,0)
34.41 2.6063 34.3 (2,1,-3,2)
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Energy Properties

Formation Energy/atom
-2.85738
eV/atom
Energy/atom
-8.60724
eV/atom
Energy above Hull
0.1183
eV/atom
Uncorrected Energy
-8.2147
eV/atom
Volume/atom
11.21
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.8134
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.002590
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1447
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.5172
J/mol·K
Ω Parameter
0.1544
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.681%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0369
smaller = more stable mixing
VEC
3.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-48.998
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8257
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-770800
Reference Citation

The crystal structure and related material properties of Li4Ti3Nb5O16 were obtained from the Materials Project database (MP-ID: mp-770800, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Li4Ti3Nb5O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.10603454
_cell_length_b   6.10603454
_cell_length_c   9.81208715
_cell_angle_alpha   89.27755444
_cell_angle_beta   89.27755444
_cell_angle_gamma   59.14462164
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti3Nb5O16
_chemical_formula_sum   'Li4 Ti3 Nb5 O16'
_cell_volume   314.01952579
_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  0.67200400  0.67200400  0.90914900  1.0
  Li  Li1  1  0.01192900  0.01192900  0.99134300  1.0
  Li  Li2  1  0.00002800  0.00002800  0.49770100  1.0
  Li  Li3  1  0.33465500  0.33465500  0.39091400  1.0
  Ti  Ti4  1  0.83806900  0.33934200  0.21467600  1.0
  Ti  Ti5  1  0.33934200  0.83806900  0.21467600  1.0
  Ti  Ti6  1  0.17218100  0.17218100  0.71961600  1.0
  Nb  Nb7  1  0.66636500  0.66636500  0.49665200  1.0
  Nb  Nb8  1  0.82986800  0.82986800  0.20917900  1.0
  Nb  Nb9  1  0.34136600  0.34136600  0.95981200  1.0
  Nb  Nb10  1  0.62649100  0.19015100  0.72565300  1.0
  Nb  Nb11  1  0.19015100  0.62649100  0.72565300  1.0
  O  O12  1  0.83539500  0.33187000  0.59388700  1.0
  O  O13  1  0.52362200  0.52362200  0.33819000  1.0
  O  O14  1  0.66078800  0.66078800  0.10419700  1.0
  O  O15  1  0.00138000  0.00138000  0.31184500  1.0
  O  O16  1  0.00028100  0.00028100  0.80724500  1.0
  O  O17  1  0.33187000  0.83539500  0.59388700  1.0
  O  O18  1  0.96147400  0.51285800  0.34271700  1.0
  O  O19  1  0.51285800  0.96147400  0.34271700  1.0
  O  O20  1  0.16347700  0.16347700  0.10484400  1.0
  O  O21  1  0.82814700  0.82814700  0.59124400  1.0
  O  O22  1  0.47435600  0.00773000  0.84369100  1.0
  O  O23  1  0.00773000  0.47435600  0.84369100  1.0
  O  O24  1  0.32114800  0.32114800  0.59005700  1.0
  O  O25  1  0.67611100  0.16328100  0.09739900  1.0
  O  O26  1  0.51042400  0.51042400  0.85016100  1.0
  O  O27  1  0.16328100  0.67611100  0.09739900  1.0
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