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Li4Sb(TeO4)3

High-Entropy Materials HEA

MP-ID: mp-753363 · Space group: P1 (#1)

Basic Information

Formula
Li4Sb(TeO4)3
MP-ID
mp-753363
Elements
4
Sites
20
Density
5.2495
g/cm³
Volume
229.12
ų
Cell a
5.3020
Å
Cell b
5.6086
Å
Cell c
7.7281
Å
α Angle
94.43
°
β Angle
90.00
°
γ Angle
90.02
°
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
23.09 3.8525 100.0 (0,0,2)
23.11 3.8483 99.9 (1,-1,0)
23.12 3.8467 99.8 (1,1,0)
31.99 2.7980 40.9 (1,-1,2)
31.99 2.7975 41.0 (1,1,-2)
32.01 2.7959 41.4 (0,2,0)
33.79 2.6530 26.1 (1,-1,-2)
33.79 2.6524 26.1 (1,1,2)
33.81 2.6510 26.9 (2,0,0)
38.29 2.3508 9.8 (0,2,-2)
38.97 2.3115 2.6 (1,0,-3)
38.97 2.3114 2.5 (1,0,3)
39.00 2.3096 2.5 (1,-2,-1)
39.00 2.3096 2.6 (2,-1,1)
39.01 2.3089 2.6 (2,1,-1)
39.01 2.3089 2.6 (1,2,1)
41.34 2.1840 15.8 (2,0,-2)
41.34 2.1839 15.8 (0,2,2)
41.34 2.1839 15.6 (2,0,2)
47.18 1.9262 18.1 (0,0,4)
47.24 1.9241 17.9 (2,-2,0)
47.26 1.9233 17.9 (2,2,0)
51.94 1.7604 14.2 (1,-1,4)
51.95 1.7603 14.0 (1,1,-4)
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Energy Properties

Formation Energy/atom
-1.79241
eV/atom
Energy/atom
-5.82092
eV/atom
Energy above Hull
0.0972
eV/atom
Uncorrected Energy
-5.4087
eV/atom
Volume/atom
11.46
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 · 0.600
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
1.0627
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8356
J/mol·K
Ω Parameter
1.1555
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.991%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9974
smaller = more stable mixing
VEC
3.450
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.120
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7666
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-753363
Reference Citation

The crystal structure and related material properties of Li4Sb(TeO4)3 were obtained from the Materials Project database (MP-ID: mp-753363, database version v2026.09.28).

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_Li4Sb(TeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.30203600
_cell_length_b   5.60855649
_cell_length_c   7.72804645
_cell_angle_alpha   94.43474642
_cell_angle_beta   90.00115658
_cell_angle_gamma   90.02385385
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Sb(TeO4)3
_chemical_formula_sum   'Li4 Sb1 Te3 O12'
_cell_volume   229.11907460
_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  0.99332800  0.42004800  0.28652700  1.0
  Li  Li1  1  0.50549900  0.92178400  0.79273300  1.0
  Li  Li2  1  0.00352500  0.45349900  0.77895500  1.0
  Li  Li3  1  0.49783300  0.95078700  0.26925700  1.0
  Sb  Sb4  1  0.00034500  0.99637100  0.00172200  1.0
  Te  Te5  1  0.99993000  0.99625600  0.50243100  1.0
  Te  Te6  1  0.50048000  0.49190400  0.00397700  1.0
  Te  Te7  1  0.49884800  0.49444800  0.50355200  1.0
  O  O8  1  0.29577800  0.17671100  0.42314800  1.0
  O  O9  1  0.13793500  0.00980200  0.74251400  1.0
  O  O10  1  0.32075400  0.83075000  0.05413500  1.0
  O  O11  1  0.16930400  0.70029000  0.42516500  1.0
  O  O12  1  0.80827500  0.70104800  0.92291100  1.0
  O  O13  1  0.37439800  0.51560100  0.75534900  1.0
  O  O14  1  0.62627500  0.51338100  0.24769700  1.0
  O  O15  1  0.17116900  0.31719200  0.05889800  1.0
  O  O16  1  0.84648300  0.31551800  0.55698200  1.0
  O  O17  1  0.69741400  0.18622600  0.92732800  1.0
  O  O18  1  0.86532100  0.02334100  0.25591200  1.0
  O  O19  1  0.68710500  0.84264300  0.56200900  1.0
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