Li3V2(GeO4)3

高熵材料 HEA

MP-ID: mp-1013916 · Space group: Ia-3d (#230)

Materials Project API

Basic Information

Formula

Li3V2(GeO4)3

MP-ID

mp-1013916

Elements

Sites

Density

3.9846

g/cm³

Volume

887.85

Å³

Cell a

10.4871

Cell b

10.4871

Cell c

10.4871

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
17.94	4.9437	100.0	(1,1,0)
20.75	4.2813	10.8	(2,0,0)
27.56	3.2364	78.5	(2,1,0)
29.51	3.0274	51.2	(2,2,-2)
33.08	2.7078	87.7	(3,1,-1)
34.75	2.5817	53.0	(2,1,1)
36.35	2.4718	42.9	(2,2,0)
37.88	2.3749	9.1	(3,1,0)
40.82	2.2109	4.7	(3,2,-1)
46.21	1.9644	4.5	(3,2,0)
47.49	1.9147	4.8	(4,2,-2)
51.16	1.7854	17.4	(4,2,-1)
52.34	1.7478	11.3	(2,2,2)
54.66	1.6793	32.5	(5,1,-1)
55.79	1.6479	16.2	(4,1,1)
56.90	1.6182	58.2	(4,2,0)
60.17	1.5379	17.6	(5,1,0)
61.23	1.5137	15.8	(4,4,-4)
64.37	1.4474	10.3	(4,2,1)
68.42	1.3711	7.8	(5,2,0)
69.42	1.3539	14.7	(6,2,-2)
71.39	1.3213	17.3	(5,3,-1)
72.37	1.3058	13.3	(3,3,2)
73.34	1.2909	11.2	(4,2,2)

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Energy Properties

Formation Energy/atom

-2.21981

eV/atom

Energy/atom

-7.07677

eV/atom

Energy above Hull

0.1302

eV/atom

Uncorrected Energy

-6.4946

eV/atom

Volume/atom

11.10

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0036

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004510

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

HEA

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

0.7491

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.485%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9786

smaller = more stable mixing

VEC

3.650

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.148

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacfsdc aaaecvgg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013916

Reference Citation

The crystal structure and related material properties of Li3V2(GeO4)3 were obtained from the Materials Project database (MP-ID: mp-1013916, 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

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Raw CIF Data

# generated using pymatgen
data_Li3V2(GeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.48706881
_cell_length_b   10.48706881
_cell_length_c   10.48706881
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3V2(GeO4)3
_chemical_formula_sum   'Li12 V8 Ge12 O48'
_cell_volume   887.85176411
_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
  V  V12  1  0.50000000  0.00000000  0.50000000  1.0
  V  V13  1  0.00000000  0.50000000  0.00000000  1.0
  V  V14  1  0.50000000  0.50000000  0.50000000  1.0
  V  V15  1  0.00000000  0.00000000  0.50000000  1.0
  V  V16  1  0.00000000  0.00000000  0.00000000  1.0
  V  V17  1  0.00000000  0.50000000  0.50000000  1.0
  V  V18  1  0.50000000  0.50000000  0.00000000  1.0
  V  V19  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  0.51653800  0.39916400  0.82062500  1.0
  O  O33  1  0.82062500  0.51653800  0.39916400  1.0
  O  O34  1  0.80408700  0.88262600  0.98346200  1.0
  O  O35  1  0.42146100  0.10083600  0.61737400  1.0
  O  O36  1  0.88262600  0.39916400  0.07853900  1.0
  O  O37  1  0.67937500  0.07853900  0.69591300  1.0
  O  O38  1  0.82062500  0.80408700  0.42146100  1.0
  O  O39  1  0.39916400  0.82062500  0.51653800  1.0
  O  O40  1  0.61737400  0.69591300  0.51653800  1.0
  O  O41  1  0.42146100  0.82062500  0.80408700  1.0
  O  O42  1  0.39916400  0.07853900  0.88262600  1.0
  O  O43  1  0.10083600  0.98346200  0.67937500  1.0
  O  O44  1  0.98346200  0.67937500  0.10083600  1.0
  O  O45  1  0.80408700  0.42146100  0.82062500  1.0
  O  O46  1  0.51653800  0.61737400  0.69591300  1.0
  O  O47  1  0.69591300  0.51653800  0.61737400  1.0
  O  O48  1  0.07853900  0.88262600  0.39916400  1.0
  O  O49  1  0.98346200  0.80408700  0.88262600  1.0
  O  O50  1  0.07853900  0.69591300  0.67937500  1.0
  O  O51  1  0.38262600  0.30408700  0.48346200  1.0
  O  O52  1  0.61737400  0.42146100  0.10083600  1.0
  O  O53  1  0.10083600  0.61737400  0.42146100  1.0
  O  O54  1  0.69591300  0.67937500  0.07853900  1.0
  O  O55  1  0.67937500  0.10083600  0.98346200  1.0
  O  O56  1  0.48346200  0.60083600  0.17937500  1.0
  O  O57  1  0.17937500  0.48346200  0.60083600  1.0
  O  O58  1  0.19591300  0.11737400  0.01653800  1.0
  O  O59  1  0.57853900  0.89916400  0.38262600  1.0
  O  O60  1  0.11737400  0.60083600  0.92146100  1.0
  O  O61  1  0.32062500  0.92146100  0.30408700  1.0
  O  O62  1  0.17937500  0.19591300  0.57853900  1.0
  O  O63  1  0.60083600  0.17937500  0.48346200  1.0
  O  O64  1  0.32062500  0.89916400  0.01653800  1.0
  O  O65  1  0.30408700  0.32062500  0.92146100  1.0
  O  O66  1  0.89916400  0.38262600  0.57853900  1.0
  O  O67  1  0.11737400  0.01653800  0.19591300  1.0
  O  O68  1  0.38262600  0.57853900  0.89916400  1.0
  O  O69  1  0.92146100  0.30408700  0.32062500  1.0
  O  O70  1  0.01653800  0.19591300  0.11737400  1.0
  O  O71  1  0.92146100  0.11737400  0.60083600  1.0
  O  O72  1  0.30408700  0.48346200  0.38262600  1.0
  O  O73  1  0.48346200  0.38262600  0.30408700  1.0
  O  O74  1  0.19591300  0.57853900  0.17937500  1.0
  O  O75  1  0.01653800  0.32062500  0.89916400  1.0
  O  O76  1  0.89916400  0.01653800  0.32062500  1.0
  O  O77  1  0.60083600  0.92146100  0.11737400  1.0
  O  O78  1  0.57853900  0.17937500  0.19591300  1.0
  O  O79  1  0.88262600  0.98346200  0.80408700  1.0

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