Li3Cr2(GeO4)3

高熵材料 HEA

MP-ID: mp-1012879 · Space group: Ia-3d (#230)

Materials Project API

Basic Information

Formula

Li3Cr2(GeO4)3

MP-ID

mp-1012879

Elements

Sites

Density

4.0578

g/cm³

Volume

875.30

Å³

Cell a

10.4374

Cell b

10.4374

Cell c

10.4374

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
18.03	4.9202	100.0	(1,1,0)
20.85	4.2611	14.5	(2,0,0)
27.69	3.2211	79.2	(2,1,0)
29.65	3.0130	53.4	(2,2,-2)
33.24	2.6949	87.6	(3,1,-1)
34.92	2.5695	56.3	(2,1,1)
36.52	2.4601	51.2	(2,2,0)
38.07	2.3636	9.3	(3,1,0)
41.02	2.2004	4.6	(3,2,-1)
46.45	1.9551	4.7	(3,2,0)
47.73	1.9056	5.5	(4,2,-2)
51.42	1.7770	18.0	(4,2,-1)
52.61	1.7396	9.9	(2,2,2)
54.94	1.6713	34.5	(5,1,-1)
56.08	1.6401	15.9	(3,3,0)
57.20	1.6105	63.9	(4,2,0)
60.49	1.5306	17.9	(4,3,-1)
61.56	1.5065	16.1	(4,4,-4)
64.71	1.4405	10.0	(4,2,1)
65.74	1.4204	1.1	(4,4,-2)
68.79	1.3646	8.1	(5,2,0)
69.80	1.3475	15.8	(6,2,-2)
71.78	1.3150	17.2	(5,3,-1)
72.77	1.2996	13.8	(3,3,2)

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Energy Properties

Formation Energy/atom

-2.02933

eV/atom

Energy/atom

-6.94321

eV/atom

Energy above Hull

0.1545

eV/atom

Uncorrected Energy

-6.3311

eV/atom

Volume/atom

10.94

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013710

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

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

0.7578

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.068%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9754

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.075

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaebgiu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1012879

Reference Citation

The crystal structure and related material properties of Li3Cr2(GeO4)3 were obtained from the Materials Project database (MP-ID: mp-1012879, 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_Li3Cr2(GeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.43739879
_cell_length_b   10.43739879
_cell_length_c   10.43739879
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Cr2(GeO4)3
_chemical_formula_sum   'Li12 Cr8 Ge12 O48'
_cell_volume   875.29599372
_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
  Cr  Cr12  1  0.50000000  0.00000000  0.50000000  1.0
  Cr  Cr13  1  0.00000000  0.50000000  0.00000000  1.0
  Cr  Cr14  1  0.50000000  0.50000000  0.50000000  1.0
  Cr  Cr15  1  0.00000000  0.00000000  0.50000000  1.0
  Cr  Cr16  1  0.00000000  0.00000000  0.00000000  1.0
  Cr  Cr17  1  0.00000000  0.50000000  0.50000000  1.0
  Cr  Cr18  1  0.50000000  0.50000000  0.00000000  1.0
  Cr  Cr19  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  0.51893200  0.40191900  0.82033500  1.0
  O  O33  1  0.82033500  0.51893200  0.40191900  1.0
  O  O34  1  0.80140200  0.88298700  0.98106800  1.0
  O  O35  1  0.41841500  0.09808100  0.61701300  1.0
  O  O36  1  0.88298700  0.40191900  0.08158500  1.0
  O  O37  1  0.67966500  0.08158500  0.69859800  1.0
  O  O38  1  0.82033500  0.80140200  0.41841500  1.0
  O  O39  1  0.40191900  0.82033500  0.51893200  1.0
  O  O40  1  0.61701300  0.69859800  0.51893200  1.0
  O  O41  1  0.41841500  0.82033500  0.80140200  1.0
  O  O42  1  0.40191900  0.08158500  0.88298700  1.0
  O  O43  1  0.09808100  0.98106800  0.67966500  1.0
  O  O44  1  0.98106800  0.67966500  0.09808100  1.0
  O  O45  1  0.80140200  0.41841500  0.82033500  1.0
  O  O46  1  0.51893200  0.61701300  0.69859800  1.0
  O  O47  1  0.69859800  0.51893200  0.61701300  1.0
  O  O48  1  0.08158500  0.88298700  0.40191900  1.0
  O  O49  1  0.98106800  0.80140200  0.88298700  1.0
  O  O50  1  0.08158500  0.69859800  0.67966500  1.0
  O  O51  1  0.38298700  0.30140200  0.48106800  1.0
  O  O52  1  0.61701300  0.41841500  0.09808100  1.0
  O  O53  1  0.09808100  0.61701300  0.41841500  1.0
  O  O54  1  0.69859800  0.67966500  0.08158500  1.0
  O  O55  1  0.67966500  0.09808100  0.98106800  1.0
  O  O56  1  0.48106800  0.59808100  0.17966500  1.0
  O  O57  1  0.17966500  0.48106800  0.59808100  1.0
  O  O58  1  0.19859800  0.11701300  0.01893200  1.0
  O  O59  1  0.58158500  0.90191900  0.38298700  1.0
  O  O60  1  0.11701300  0.59808100  0.91841500  1.0
  O  O61  1  0.32033500  0.91841500  0.30140200  1.0
  O  O62  1  0.17966500  0.19859800  0.58158500  1.0
  O  O63  1  0.59808100  0.17966500  0.48106800  1.0
  O  O64  1  0.32033500  0.90191900  0.01893200  1.0
  O  O65  1  0.30140200  0.32033500  0.91841500  1.0
  O  O66  1  0.90191900  0.38298700  0.58158500  1.0
  O  O67  1  0.11701300  0.01893200  0.19859800  1.0
  O  O68  1  0.38298700  0.58158500  0.90191900  1.0
  O  O69  1  0.91841500  0.30140200  0.32033500  1.0
  O  O70  1  0.01893200  0.19859800  0.11701300  1.0
  O  O71  1  0.91841500  0.11701300  0.59808100  1.0
  O  O72  1  0.30140200  0.48106800  0.38298700  1.0
  O  O73  1  0.48106800  0.38298700  0.30140200  1.0
  O  O74  1  0.19859800  0.58158500  0.17966500  1.0
  O  O75  1  0.01893200  0.32033500  0.90191900  1.0
  O  O76  1  0.90191900  0.01893200  0.32033500  1.0
  O  O77  1  0.59808100  0.91841500  0.11701300  1.0
  O  O78  1  0.58158500  0.17966500  0.19859800  1.0
  O  O79  1  0.88298700  0.98106800  0.80140200  1.0

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