Li8La4TiNb7O28

High-Entropy Materials HEA

MP-ID: mp-782001 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li8La4TiNb7O28

MP-ID

mp-782001

Elements

Sites

Density

4.9403

g/cm³

Volume

590.68

Å³

Cell a

5.6581

Cell b

5.6581

Cell c

18.4509

α Angle

89.98

β Angle

89.98

γ Angle

89.95

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
4.79	18.4509	1.5	(0,0,1)
9.59	9.2255	100.0	(0,0,2)
19.24	4.6127	1.6	(0,0,4)
26.57	3.3554	24.5	(1,1,3)
26.58	3.3540	24.6	(1,1,-3)
26.59	3.3527	48.6	(1,-1,3)
31.63	2.8290	42.2	(2,0,0)
33.01	2.7137	14.7	(1,1,5)
33.02	2.7124	14.7	(1,1,-5)
33.03	2.7120	29.4	(1,-1,5)
33.12	2.7050	7.9	(2,0,2)
33.12	2.7045	7.8	(2,0,-2)
39.05	2.3064	15.8	(0,0,8)
41.01	2.2008	2.0	(1,-1,7)
43.46	2.0824	3.8	(2,0,6)
43.47	2.0817	3.8	(2,0,-6)
45.31	2.0013	17.2	(2,2,0)
45.35	1.9996	17.1	(2,-2,0)
46.42	1.9560	2.0	(2,2,2)
46.43	1.9556	2.0	(2,2,-2)
46.47	1.9542	4.0	(2,-2,2)
49.39	1.8451	6.5	(0,0,10)
51.09	1.7879	10.7	(2,0,8)
51.10	1.7873	10.7	(2,0,-8)

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Energy Properties

Formation Energy/atom

-3.13088

eV/atom

Energy/atom

-8.38427

eV/atom

Energy above Hull

0.0360

eV/atom

Uncorrected Energy

-7.9835

eV/atom

Volume/atom

12.31

Å³

c/a Ratio

3.2610

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.583

Element Family

Metalloid-Nonmetal

Solute Fraction

0.417

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1815

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8233

J/mol·K

Ω Parameter

0.6102

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.435%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0956

smaller = more stable mixing

VEC

3.563

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.440

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7341

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabzogr aaadrsdn aaaednee

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-782001

Reference Citation

The crystal structure and related material properties of Li8La4TiNb7O28 were obtained from the Materials Project database (MP-ID: mp-782001, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li8La4TiNb7O28
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65805966
_cell_length_b   5.65805966
_cell_length_c   18.45094304
_cell_angle_alpha   89.98096338
_cell_angle_beta   89.98096338
_cell_angle_gamma   89.95191044
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li8La4TiNb7O28
_chemical_formula_sum   'Li8 La4 Ti1 Nb7 O28'
_cell_volume   590.68155799
_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  0.99665200  0.99665200  0.76124700  1.0
  Li  Li1  1  0.50476200  0.99587400  0.74614200  1.0
  Li  Li2  1  0.99914300  0.99914300  0.23678700  1.0
  Li  Li3  1  0.50094600  0.99903500  0.25146900  1.0
  Li  Li4  1  0.99587400  0.50476200  0.74614200  1.0
  Li  Li5  1  0.50668900  0.50668900  0.73228700  1.0
  Li  Li6  1  0.99903500  0.50094600  0.25146900  1.0
  Li  Li7  1  0.50123700  0.50123700  0.26541500  1.0
  La  La8  1  0.75979400  0.75979400  0.99987600  1.0
  La  La9  1  0.26094700  0.74158700  0.50577500  1.0
  La  La10  1  0.74158700  0.26094700  0.50577500  1.0
  La  La11  1  0.24022300  0.24022300  0.99988200  1.0
  Ti  Ti12  1  0.75178100  0.75178100  0.61550100  1.0
  Nb  Nb13  1  0.75221200  0.75221200  0.38659900  1.0
  Nb  Nb14  1  0.25232200  0.74767300  0.88407300  1.0
  Nb  Nb15  1  0.25226500  0.74764200  0.11556700  1.0
  Nb  Nb16  1  0.74767300  0.25232200  0.88407300  1.0
  Nb  Nb17  1  0.74764200  0.25226500  0.11556700  1.0
  Nb  Nb18  1  0.24794800  0.24794800  0.61591000  1.0
  Nb  Nb19  1  0.24803400  0.24803400  0.38498800  1.0
  O  O20  1  0.99967000  0.99967000  0.88058000  1.0
  O  O21  1  0.50005800  0.99991500  0.90460100  1.0
  O  O22  1  0.99924700  0.99924700  0.58451500  1.0
  O  O23  1  0.50088600  0.99822200  0.59695700  1.0
  O  O24  1  0.00031700  0.00031700  0.41707400  1.0
  O  O25  1  0.49934100  0.00042200  0.40255600  1.0
  O  O26  1  0.99989000  0.99989000  0.12001000  1.0
  O  O27  1  0.49998300  0.99995900  0.09580100  1.0
  O  O28  1  0.19896600  0.80103200  0.00014100  1.0
  O  O29  1  0.77131900  0.77131900  0.71373000  1.0
  O  O30  1  0.77335400  0.77335400  0.28330000  1.0
  O  O31  1  0.27377400  0.72611600  0.78236000  1.0
  O  O32  1  0.27369000  0.72603100  0.21757500  1.0
  O  O33  1  0.69901600  0.69901600  0.49963000  1.0
  O  O34  1  0.50007800  0.50007800  0.91753100  1.0
  O  O35  1  0.99991500  0.50005800  0.90460100  1.0
  O  O36  1  0.99822200  0.50088600  0.59695700  1.0
  O  O37  1  0.50081500  0.50081500  0.61754100  1.0
  O  O38  1  0.99995900  0.49998300  0.09580100  1.0
  O  O39  1  0.49997200  0.49997200  0.08267400  1.0
  O  O40  1  0.00042200  0.49934100  0.40255600  1.0
  O  O41  1  0.49934200  0.49934200  0.37874700  1.0
  O  O42  1  0.29919800  0.29919800  0.49984800  1.0
  O  O43  1  0.72611600  0.27377400  0.78236000  1.0
  O  O44  1  0.72603100  0.27369000  0.21757500  1.0
  O  O45  1  0.22695400  0.22695400  0.71796500  1.0
  O  O46  1  0.22567000  0.22567000  0.28232900  1.0
  O  O47  1  0.80103200  0.19896600  0.00014100  1.0

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