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Li4ZrNb(TeO6)2

High-Entropy Materials HEA

MP-ID: mp-756177 · Space group: P1 (#1)

Basic Information

Formula
Li4ZrNb(TeO6)2
MP-ID
mp-756177
Elements
5
Sites
20
Density
4.8903
g/cm³
Volume
223.80
ų
Cell a
5.2626
Å
Cell b
5.5732
Å
Cell c
7.6550
Å
α Angle
94.59
°
β Angle
90.00
°
γ Angle
90.01
°
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
18.99 4.6727 3.1 (0,1,-1)
20.50 4.3322 2.7 (1,0,-1)
20.50 4.3322 2.7 (1,0,1)
20.52 4.3292 2.7 (0,1,1)
23.28 3.8210 100.0 (1,-1,0)
23.29 3.8201 100.0 (1,1,0)
23.32 3.8152 99.8 (0,0,2)
32.23 2.7777 40.2 (0,2,0)
32.23 2.7774 40.0 (1,-1,2)
32.23 2.7770 40.1 (1,1,-2)
34.07 2.6313 24.7 (2,0,0)
34.11 2.6284 24.7 (1,-1,-2)
34.12 2.6281 24.4 (1,1,2)
38.53 2.3364 7.8 (0,2,-2)
39.29 2.2930 1.3 (2,-1,1)
39.30 2.2926 5.8 (2,1,-1)
39.32 2.2917 5.9 (1,-2,-1)
39.32 2.2912 1.3 (1,2,1)
39.34 2.2901 1.3 (1,0,-3)
39.34 2.2900 5.8 (1,0,3)
41.70 2.1661 14.2 (2,0,-2)
41.70 2.1661 14.1 (2,0,2)
41.73 2.1646 14.2 (0,2,2)
47.60 1.9105 18.4 (2,-2,0)
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Energy Properties

Formation Energy/atom
-2.37599
eV/atom
Energy/atom
-6.97333
eV/atom
Energy above Hull
0.0579
eV/atom
Uncorrected Energy
-6.5611
eV/atom
Volume/atom
11.19
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
0.0007
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1582
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6294
J/mol·K
Ω Parameter
5.7651
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
45.883%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0505
smaller = more stable mixing
VEC
3.450
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.735
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7196
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-756177
Reference Citation

The crystal structure and related material properties of Li4ZrNb(TeO6)2 were obtained from the Materials Project database (MP-ID: mp-756177, 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_Li4ZrNb(TeO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26262100
_cell_length_b   5.57323016
_cell_length_c   7.65502671
_cell_angle_alpha   94.59336273
_cell_angle_beta   89.99991018
_cell_angle_gamma   90.01382732
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4ZrNb(TeO6)2
_chemical_formula_sum   'Li4 Zr1 Nb1 Te2 O12'
_cell_volume   223.79925802
_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  0.49718700  0.94112000  0.78012000  1.0
  Li  Li1  1  0.50472700  0.94654800  0.27709700  1.0
  Li  Li2  1  0.00134000  0.43665100  0.27917800  1.0
  Li  Li3  1  0.99733200  0.44167400  0.77870500  1.0
  Zr  Zr4  1  0.00072200  0.99308200  0.00275800  1.0
  Nb  Nb5  1  0.49948000  0.49443500  0.50290900  1.0
  Te  Te6  1  0.50053800  0.49726900  0.00165600  1.0
  Te  Te7  1  0.99903000  0.99321100  0.50191500  1.0
  O  O8  1  0.81656900  0.32998600  0.55819900  1.0
  O  O9  1  0.62985400  0.51149800  0.24281400  1.0
  O  O10  1  0.67361400  0.82266400  0.55685100  1.0
  O  O11  1  0.86938500  0.02040400  0.25638500  1.0
  O  O12  1  0.79317500  0.68065800  0.92587400  1.0
  O  O13  1  0.33531100  0.80751200  0.05789200  1.0
  O  O14  1  0.68086300  0.20426100  0.92821800  1.0
  O  O15  1  0.13107000  0.01273300  0.74563700  1.0
  O  O16  1  0.19542400  0.33080300  0.05977100  1.0
  O  O17  1  0.37099700  0.51113100  0.75447300  1.0
  O  O18  1  0.31462700  0.19456700  0.43002100  1.0
  O  O19  1  0.18875100  0.68739200  0.43072800  1.0
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