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Li8Ti7Nb6O30

High-Entropy Materials HEA

MP-ID: mp-772997 · Space group: P3 (#143)

Materials Project API

Basic Information

Formula
Li8Ti7Nb6O30
MP-ID
mp-772997
Elements
4
Sites
51
Density
4.1666
g/cm³
Volume
569.12
ų
Cell a
5.1958
Å
Cell b
5.1958
Å
Cell c
24.3426
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P3
Point Group
3
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
3.63 24.3426 25.0 (0,0,0,1)
7.26 12.1713 2.3 (0,0,0,2)
14.56 6.0856 1.7 (0,0,0,4)
19.73 4.4997 1.5 (1,0,-1,0)
20.07 4.4248 2.8 (1,0,-1,1)
21.05 4.2205 97.5 (1,0,-1,2)
22.60 3.9351 96.6 (1,0,-1,3)
22.60 3.9351 48.3 (1,-1,0,3)
24.61 3.6181 46.2 (1,0,-1,4)
26.98 3.3045 22.2 (1,0,-1,5)
29.65 3.0132 36.4 (1,0,-1,6)
32.54 2.7516 54.8 (1,0,-1,7)
34.52 2.5979 79.8 (2,-1,-1,0)
35.62 2.5206 39.8 (1,0,-1,8)
36.93 2.4343 4.9 (0,0,0,10)
39.31 2.2920 31.8 (2,-1,-1,5)
40.26 2.2403 1.1 (2,0,-2,1)
40.79 2.2124 6.7 (2,0,-2,2)
41.66 2.1681 12.6 (2,0,-2,3)
42.85 2.1103 11.4 (2,0,-2,4)
44.35 2.0423 2.8 (2,0,-2,5)
45.93 1.9758 1.1 (2,-1,-1,8)
46.13 1.9676 10.3 (2,0,-2,6)
48.17 1.8890 28.6 (2,0,-2,7)
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Energy Properties

Formation Energy/atom
-2.98864
eV/atom
Energy/atom
-8.47073
eV/atom
Energy above Hull
0.0852
eV/atom
Uncorrected Energy
-8.0666
eV/atom
Volume/atom
11.16
ų
c/a Ratio
4.6850

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.8510
μB
Mag. Ordering
FM
Mag. Sites
5
Magnetization/Volume
0.003250
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.588
Element Family
Metalloid-Nonmetal
Solute Fraction
0.412
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1271
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.3703
J/mol·K
Ω Parameter
0.1012
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
45.236%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0479
smaller = more stable mixing
VEC
3.647
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-64.167
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8130
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (2)
aaabzijm aaaecwmb

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-772997
Reference Citation

The crystal structure and related material properties of Li8Ti7Nb6O30 were obtained from the Materials Project database (MP-ID: mp-772997, 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_Li8Ti7Nb6O30
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19581184
_cell_length_b   5.19581184
_cell_length_c   24.34257300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999796
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li8Ti7Nb6O30
_chemical_formula_sum   'Li8 Ti7 Nb6 O30'
_cell_volume   569.12013664
_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  0.66666700  0.33333300  0.07751000  1.0
  Li  Li1  1  0.66666700  0.33333300  0.37126600  1.0
  Li  Li2  1  0.66666700  0.33333300  0.63088300  1.0
  Li  Li3  1  0.66666700  0.33333300  0.92169900  1.0
  Li  Li4  1  0.00000000  0.00000000  0.79440700  1.0
  Li  Li5  1  0.00000000  0.00000000  0.52783200  1.0
  Li  Li6  1  0.33333300  0.66666700  0.20752500  1.0
  Li  Li7  1  0.33333300  0.66666700  0.47245800  1.0
  Ti  Ti8  1  0.00000000  0.00000000  0.29057100  1.0
  Ti  Ti9  1  0.00000000  0.00000000  0.89425200  1.0
  Ti  Ti10  1  0.00000000  0.00000000  0.01100400  1.0
  Ti  Ti11  1  0.00000000  0.00000000  0.69039500  1.0
  Ti  Ti12  1  0.33333300  0.66666700  0.98308800  1.0
  Ti  Ti13  1  0.33333300  0.66666700  0.71207800  1.0
  Ti  Ti14  1  0.33333300  0.66666700  0.31048700  1.0
  Nb  Nb15  1  0.00000000  0.00000000  0.40462200  1.0
  Nb  Nb16  1  0.66666700  0.33333300  0.20377000  1.0
  Nb  Nb17  1  0.66666700  0.33333300  0.50017300  1.0
  Nb  Nb18  1  0.66666700  0.33333300  0.80133100  1.0
  Nb  Nb19  1  0.33333300  0.66666700  0.10506500  1.0
  Nb  Nb20  1  0.33333300  0.66666700  0.59566400  1.0
  O  O21  1  0.58814400  0.00378900  0.15188100  1.0
  O  O22  1  0.67515900  0.96757700  0.34780200  1.0
  O  O23  1  0.67698300  0.00051900  0.74601600  1.0
  O  O24  1  0.95977000  0.29268200  0.45084700  1.0
  O  O25  1  0.64883100  0.69606200  0.04551600  1.0
  O  O26  1  0.04723000  0.35116900  0.04551600  1.0
  O  O27  1  0.70731800  0.66708700  0.45084700  1.0
  O  O28  1  0.99948100  0.67646400  0.74601600  1.0
  O  O29  1  0.29241800  0.32484100  0.34780200  1.0
  O  O30  1  0.99621100  0.58435500  0.15188100  1.0
  O  O31  1  0.32353600  0.32301700  0.74601600  1.0
  O  O32  1  0.03242300  0.70758200  0.34780200  1.0
  O  O33  1  0.00149900  0.62663900  0.54929500  1.0
  O  O34  1  0.41564500  0.41185600  0.15188100  1.0
  O  O35  1  0.03110300  0.71671500  0.95131400  1.0
  O  O36  1  0.30393800  0.95277000  0.04551600  1.0
  O  O37  1  0.91640200  0.24893200  0.84831500  1.0
  O  O38  1  0.33291300  0.04023000  0.45084700  1.0
  O  O39  1  0.29762700  0.95529600  0.65266200  1.0
  O  O40  1  0.01017300  0.34592500  0.25432400  1.0
  O  O41  1  0.33253000  0.08359800  0.84831500  1.0
  O  O42  1  0.04470400  0.34233200  0.65266200  1.0
  O  O43  1  0.33575200  0.98982700  0.25432400  1.0
  O  O44  1  0.62514000  0.99850100  0.54929500  1.0
  O  O45  1  0.28328500  0.31438800  0.95131400  1.0
  O  O46  1  0.68561200  0.96889700  0.95131400  1.0
  O  O47  1  0.37336100  0.37486000  0.54929500  1.0
  O  O48  1  0.65407500  0.66424800  0.25432400  1.0
  O  O49  1  0.65766800  0.70237300  0.65266200  1.0
  O  O50  1  0.75106800  0.66747000  0.84831500  1.0
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