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Li2Ta2O3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-675379 · Space group: P1 (#1)

Basic Information

Formula
Li2Ta2O3
MP-ID
mp-675379
Elements
3
Sites
14
Density
7.4379
g/cm³
Volume
189.22
ų
Cell a
4.8749
Å
Cell b
4.9727
Å
Cell c
8.5578
Å
α Angle
83.23
°
β Angle
83.25
°
γ Angle
67.13
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
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
19.44 4.5673 1.5 (0,1,0)
19.83 4.4777 1.2 (1,0,0)
20.97 4.2360 1.8 (0,0,2)
21.36 4.1598 9.1 (0,1,1)
21.71 4.0936 6.6 (1,0,1)
21.89 4.0609 17.1 (1,1,0)
22.84 3.8939 100.0 (0,1,-1)
23.18 3.8365 97.7 (1,0,-1)
28.21 3.1632 66.7 (1,1,2)
32.63 2.7441 38.1 (1,1,-2)
32.91 2.7218 38.3 (1,-1,0)
36.05 2.4915 30.1 (0,1,3)
36.25 2.4779 30.2 (1,0,3)
36.94 2.4331 22.9 (1,2,1)
37.59 2.3927 23.3 (2,1,1)
39.36 2.2892 1.4 (1,-1,-2)
39.46 2.2837 3.4 (0,2,0)
39.65 2.2733 4.6 (1,2,-1)
40.27 2.2396 3.8 (2,1,-1)
40.28 2.2389 2.2 (2,0,0)
42.69 2.1180 15.2 (0,0,4)
43.51 2.0799 11.5 (0,2,2)
44.25 2.0468 12.2 (2,0,2)
44.63 2.0304 8.9 (2,2,0)
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Energy Properties

Formation Energy/atom
-1.86938
eV/atom
Energy/atom
-7.92590
eV/atom
Energy above Hull
0.5314
eV/atom
Uncorrected Energy
-7.6315
eV/atom
Volume/atom
13.52
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
0.7440
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.003930
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

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

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0790
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9707
J/mol·K
Ω Parameter
4.7362
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
39.783%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1063
smaller = more stable mixing
VEC
3.429
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.070
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9821
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.270
Family
O-rich Multi-Component
Matrix Element
O · 0.429

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-675379
Reference Citation

The crystal structure and related material properties of Li2Ta2O3 were obtained from the Materials Project database (MP-ID: mp-675379, 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_Li2Ta2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87491000
_cell_length_b   4.97264797
_cell_length_c   8.55775950
_cell_angle_alpha   83.22735271
_cell_angle_beta   83.24845461
_cell_angle_gamma   67.12545666
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Ta2O3
_chemical_formula_sum   'Li4 Ta4 O6'
_cell_volume   189.21832072
_cell_formula_units_Z   2
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  0.58897600  0.65911400  0.12117700  1.0
  Li  Li1  1  0.11966100  0.12226100  0.62572000  1.0
  Li  Li2  1  0.83757600  0.85348300  0.38524500  1.0
  Li  Li3  1  0.37425300  0.39886700  0.86259100  1.0
  Ta  Ta4  1  0.96107700  0.98170900  0.98468000  1.0
  Ta  Ta5  1  0.26495900  0.28701600  0.25033200  1.0
  Ta  Ta6  1  0.48107400  0.45340300  0.48033400  1.0
  Ta  Ta7  1  0.77174000  0.76563100  0.76524600  1.0
  O  O8  1  0.84938000  0.43984800  0.34066300  1.0
  O  O9  1  0.22930100  0.57882900  0.07209600  1.0
  O  O10  1  0.67199900  0.01159900  0.17295900  1.0
  O  O11  1  0.72639500  0.09940800  0.60633400  1.0
  O  O12  1  0.80649900  0.39238700  0.89571100  1.0
  O  O13  1  0.12796000  0.52389500  0.62606100  1.0
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