Li3Ti2(GeO4)3

High-Entropy Materials HEA

MP-ID: mp-1013749 · Space group: Ia-3d (#230)

Materials Project API

Basic Information

Formula

Li3Ti2(GeO4)3

MP-ID

mp-1013749

Elements

Sites

Density

3.8704

g/cm³

Volume

903.49

Å³

Cell a

10.5483

Cell b

10.5483

Cell c

10.5483

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

Ia-3d

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.6802

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
17.84	4.9725	100.0	(1,1,0)
20.63	4.3063	6.7	(2,0,0)
27.40	3.2553	77.4	(2,1,0)
29.33	3.0450	45.9	(2,2,-2)
32.89	2.7236	85.7	(3,1,-1)
34.54	2.5968	54.8	(2,1,1)
36.13	2.4863	40.4	(2,2,0)
37.66	2.3887	9.5	(3,1,0)
40.57	2.2238	4.6	(3,2,-1)
45.93	1.9759	4.2	(3,2,0)
47.19	1.9258	3.7	(4,2,-2)
50.84	1.7959	17.2	(4,2,-1)
52.02	1.7581	11.0	(2,2,2)
54.31	1.6891	33.0	(5,1,-1)
55.43	1.6575	15.3	(3,3,0)
56.54	1.6276	56.1	(4,2,0)
59.78	1.5469	17.4	(4,3,-1)
60.84	1.5225	14.2	(4,4,-4)
63.95	1.4558	10.3	(4,2,1)
67.97	1.3791	7.9	(5,2,0)
68.96	1.3618	13.6	(6,2,-2)
70.91	1.3290	17.3	(5,3,-1)
71.88	1.3134	13.6	(3,3,2)
72.85	1.2984	10.1	(4,2,2)

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Energy Properties

Formation Energy/atom

-2.48112

eV/atom

Energy/atom

-7.21924

eV/atom

Energy above Hull

0.1019

eV/atom

Uncorrected Energy

-6.8070

eV/atom

Volume/atom

11.29

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

3.9989

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004430

μB/Å³

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

1.1059

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1944

J/mol·K

Ω Parameter

0.0815

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.633%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9885

smaller = more stable mixing

VEC

3.550

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-53.757

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacfrxc aaaedxsy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013749

Reference Citation

The crystal structure and related material properties of Li3Ti2(GeO4)3 were obtained from the Materials Project database (MP-ID: mp-1013749, 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_Li3Ti2(GeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.54827948
_cell_length_b   10.54827948
_cell_length_c   10.54827948
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Ti2(GeO4)3
_chemical_formula_sum   'Li12 Ti8 Ge12 O48'
_cell_volume   903.48925917
_cell_formula_units_Z   4
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  0.75000000  0.62500000  0.87500000  1.0
  Li  Li1  1  0.25000000  0.87500000  0.62500000  1.0
  Li  Li2  1  0.62500000  0.25000000  0.87500000  1.0
  Li  Li3  1  0.87500000  0.75000000  0.62500000  1.0
  Li  Li4  1  0.87500000  0.62500000  0.25000000  1.0
  Li  Li5  1  0.62500000  0.87500000  0.75000000  1.0
  Li  Li6  1  0.25000000  0.37500000  0.12500000  1.0
  Li  Li7  1  0.75000000  0.12500000  0.37500000  1.0
  Li  Li8  1  0.37500000  0.75000000  0.12500000  1.0
  Li  Li9  1  0.12500000  0.25000000  0.37500000  1.0
  Li  Li10  1  0.12500000  0.37500000  0.75000000  1.0
  Li  Li11  1  0.37500000  0.12500000  0.25000000  1.0
  Ti  Ti12  1  0.50000000  0.00000000  0.50000000  1.0
  Ti  Ti13  1  0.00000000  0.50000000  0.00000000  1.0
  Ti  Ti14  1  0.50000000  0.50000000  0.50000000  1.0
  Ti  Ti15  1  0.00000000  0.00000000  0.50000000  1.0
  Ti  Ti16  1  0.00000000  0.00000000  0.00000000  1.0
  Ti  Ti17  1  0.00000000  0.50000000  0.50000000  1.0
  Ti  Ti18  1  0.50000000  0.50000000  0.00000000  1.0
  Ti  Ti19  1  0.50000000  0.00000000  0.00000000  1.0
  Ge  Ge20  1  0.37500000  0.62500000  0.75000000  1.0
  Ge  Ge21  1  0.62500000  0.37500000  0.25000000  1.0
  Ge  Ge22  1  0.62500000  0.75000000  0.37500000  1.0
  Ge  Ge23  1  0.25000000  0.12500000  0.87500000  1.0
  Ge  Ge24  1  0.87500000  0.25000000  0.12500000  1.0
  Ge  Ge25  1  0.75000000  0.37500000  0.62500000  1.0
  Ge  Ge26  1  0.25000000  0.62500000  0.37500000  1.0
  Ge  Ge27  1  0.75000000  0.87500000  0.12500000  1.0
  Ge  Ge28  1  0.12500000  0.75000000  0.87500000  1.0
  Ge  Ge29  1  0.37500000  0.25000000  0.62500000  1.0
  Ge  Ge30  1  0.87500000  0.12500000  0.75000000  1.0
  Ge  Ge31  1  0.12500000  0.87500000  0.25000000  1.0
  O  O32  1  0.51751500  0.39996600  0.81785100  1.0
  O  O33  1  0.81785100  0.51751500  0.39996600  1.0
  O  O34  1  0.80033600  0.88245100  0.98248500  1.0
  O  O35  1  0.41788500  0.10003400  0.61754900  1.0
  O  O36  1  0.88245100  0.39996600  0.08211500  1.0
  O  O37  1  0.68214900  0.08211500  0.69966400  1.0
  O  O38  1  0.81785100  0.80033600  0.41788500  1.0
  O  O39  1  0.39996600  0.81785100  0.51751500  1.0
  O  O40  1  0.61754900  0.69966400  0.51751500  1.0
  O  O41  1  0.41788500  0.81785100  0.80033600  1.0
  O  O42  1  0.39996600  0.08211500  0.88245100  1.0
  O  O43  1  0.10003400  0.98248500  0.68214900  1.0
  O  O44  1  0.98248500  0.68214900  0.10003400  1.0
  O  O45  1  0.80033600  0.41788500  0.81785100  1.0
  O  O46  1  0.51751500  0.61754900  0.69966400  1.0
  O  O47  1  0.69966400  0.51751500  0.61754900  1.0
  O  O48  1  0.08211500  0.88245100  0.39996600  1.0
  O  O49  1  0.98248500  0.80033600  0.88245100  1.0
  O  O50  1  0.08211500  0.69966400  0.68214900  1.0
  O  O51  1  0.38245100  0.30033600  0.48248500  1.0
  O  O52  1  0.61754900  0.41788500  0.10003400  1.0
  O  O53  1  0.10003400  0.61754900  0.41788500  1.0
  O  O54  1  0.69966400  0.68214900  0.08211500  1.0
  O  O55  1  0.68214900  0.10003400  0.98248500  1.0
  O  O56  1  0.48248500  0.60003400  0.18214900  1.0
  O  O57  1  0.18214900  0.48248500  0.60003400  1.0
  O  O58  1  0.19966400  0.11754900  0.01751500  1.0
  O  O59  1  0.58211500  0.89996600  0.38245100  1.0
  O  O60  1  0.11754900  0.60003400  0.91788500  1.0
  O  O61  1  0.31785100  0.91788500  0.30033600  1.0
  O  O62  1  0.18214900  0.19966400  0.58211500  1.0
  O  O63  1  0.60003400  0.18214900  0.48248500  1.0
  O  O64  1  0.31785100  0.89996600  0.01751500  1.0
  O  O65  1  0.30033600  0.31785100  0.91788500  1.0
  O  O66  1  0.89996600  0.38245100  0.58211500  1.0
  O  O67  1  0.11754900  0.01751500  0.19966400  1.0
  O  O68  1  0.38245100  0.58211500  0.89996600  1.0
  O  O69  1  0.91788500  0.30033600  0.31785100  1.0
  O  O70  1  0.01751500  0.19966400  0.11754900  1.0
  O  O71  1  0.91788500  0.11754900  0.60003400  1.0
  O  O72  1  0.30033600  0.48248500  0.38245100  1.0
  O  O73  1  0.48248500  0.38245100  0.30033600  1.0
  O  O74  1  0.19966400  0.58211500  0.18214900  1.0
  O  O75  1  0.01751500  0.31785100  0.89996600  1.0
  O  O76  1  0.89996600  0.01751500  0.31785100  1.0
  O  O77  1  0.60003400  0.91788500  0.11754900  1.0
  O  O78  1  0.58211500  0.18214900  0.19966400  1.0
  O  O79  1  0.88245100  0.98248500  0.80033600  1.0

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