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Li2La3Ti2Nb2O13

High-Entropy Materials HEA

MP-ID: mp-776497 · Space group: Cm (#8)

Basic Information

Formula
Li2La3Ti2Nb2O13
MP-ID
mp-776497
Elements
5
Sites
22
Density
5.6279
g/cm³
Volume
271.49
ų
Cell a
17.0973
Å
Cell b
17.0973
Å
Cell c
4.0130
Å
α Angle
83.40
°
β Angle
83.40
°
γ Angle
13.47
°
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
5.24 16.8652 63.8 (1,1,0)
10.49 8.4326 38.9 (2,2,0)
15.76 5.6217 24.2 (3,3,0)
21.07 4.2163 3.2 (4,4,0)
22.30 3.9861 3.4 (0,0,1)
22.32 3.9838 4.1 (1,1,1)
22.32 3.9833 7.6 (1,0,0)
23.52 3.7825 3.2 (1,1,-1)
23.55 3.7781 7.5 (2,1,0)
23.56 3.7765 4.5 (2,2,1)
25.80 3.4527 9.3 (2,2,-1)
25.84 3.4479 19.9 (3,2,0)
25.86 3.4452 10.3 (3,3,1)
26.42 3.3730 2.6 (5,5,0)
28.92 3.0874 21.1 (3,3,-1)
28.96 3.0829 38.9 (4,3,0)
28.99 3.0799 17.9 (4,4,1)
31.53 2.8371 100.0 (1,0,1)
31.98 2.7986 1.3 (1,0,-1)
32.00 2.7970 2.6 (2,1,1)
32.65 2.7425 32.5 (4,4,-1)
32.70 2.7386 66.7 (5,4,0)
32.74 2.7357 34.1 (5,5,1)
33.30 2.6904 4.1 (2,1,-1)
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Energy Properties

Formation Energy/atom
-3.31137
eV/atom
Energy/atom
-8.71787
eV/atom
Energy above Hull
0.1070
eV/atom
Uncorrected Energy
-8.3119
eV/atom
Volume/atom
12.34
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0020
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.591
Element Family
Metalloid-Nonmetal
Solute Fraction
0.409
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2365
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.2806
J/mol·K
Ω Parameter
0.1587
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
51.706%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0740
smaller = more stable mixing
VEC
3.682
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-42.926
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7683
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-776497
Reference Citation

The crystal structure and related material properties of Li2La3Ti2Nb2O13 were obtained from the Materials Project database (MP-ID: mp-776497, 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_Li2La3Ti2Nb2O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.09731203
_cell_length_b   17.09731203
_cell_length_c   4.01302839
_cell_angle_alpha   83.40125553
_cell_angle_beta   83.40125553
_cell_angle_gamma   13.47381684
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2La3Ti2Nb2O13
_chemical_formula_sum   'Li2 La3 Ti2 Nb2 O13'
_cell_volume   271.49288949
_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  0.75462600  0.75462600  0.74353800  1.0
  Li  Li1  1  0.25436700  0.25436700  0.24814500  1.0
  La  La2  1  0.50394900  0.50394900  0.48841600  1.0
  La  La3  1  0.38474800  0.38474800  0.63053600  1.0
  La  La4  1  0.62389400  0.62389400  0.37641100  1.0
  Ti  Ti5  1  0.94601500  0.94601500  0.05731500  1.0
  Ti  Ti6  1  0.06233800  0.06233800  0.93888900  1.0
  Nb  Nb7  1  0.82513600  0.82513600  0.18057400  1.0
  Nb  Nb8  1  0.18377900  0.18377900  0.81671800  1.0
  O  O9  1  0.00418200  0.00418200  0.00374400  1.0
  O  O10  1  0.94684200  0.94684200  0.55695900  1.0
  O  O11  1  0.44597600  0.44597600  0.05741400  1.0
  O  O12  1  0.88785700  0.88785700  0.11231600  1.0
  O  O13  1  0.83348100  0.83348100  0.67116900  1.0
  O  O14  1  0.33414700  0.33414700  0.17352400  1.0
  O  O15  1  0.76854000  0.76854000  0.23091300  1.0
  O  O16  1  0.24032300  0.24032300  0.75759800  1.0
  O  O17  1  0.67493500  0.67493500  0.82708800  1.0
  O  O18  1  0.17491900  0.17491900  0.32494700  1.0
  O  O19  1  0.12069500  0.12069500  0.87591800  1.0
  O  O20  1  0.56219100  0.56219100  0.94026800  1.0
  O  O21  1  0.06158800  0.06158800  0.43972900  1.0
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