Li3Fe2(GeO4)3

高熵材料 HEA

MP-ID: mp-1013849 · Space group: Ia-3d (#230)

Materials Project API

Basic Information

Formula

Li3Fe2(GeO4)3

MP-ID

mp-1013849

Elements

Sites

Density

4.0362

g/cm³

Volume

892.63

Å³

Cell a

10.5059

Cell b

10.5059

Cell c

10.5059

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
17.91	4.9525	100.0	(1,1,0)
20.71	4.2890	19.2	(2,0,0)
27.51	3.2422	82.7	(2,1,0)
29.45	3.0328	62.7	(2,2,-2)
33.02	2.7126	88.5	(3,1,-1)
34.68	2.5864	58.5	(2,1,1)
36.28	2.4763	60.9	(2,2,0)
37.81	2.3791	9.6	(3,1,0)
40.74	2.2148	4.8	(3,2,-1)
46.13	1.9679	5.0	(3,2,0)
47.40	1.9181	8.8	(4,2,-2)
51.06	1.7886	17.4	(4,2,-1)
52.24	1.7510	8.8	(2,2,2)
54.55	1.6823	36.4	(5,1,-1)
55.68	1.6508	15.8	(4,1,1)
56.79	1.6211	74.9	(4,2,0)
60.05	1.5407	19.1	(4,3,-1)
61.11	1.5164	17.8	(4,4,-4)
62.17	1.4932	1.1	(3,2,2)
64.24	1.4500	10.6	(4,2,1)
65.26	1.4297	1.8	(6,0,0)
68.28	1.3736	7.9	(5,2,0)
69.28	1.3563	17.7	(6,2,-2)
71.24	1.3236	17.9	(5,3,-1)

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Energy Properties

Formation Energy/atom

-1.81348

eV/atom

Energy/atom

-6.60905

eV/atom

Energy above Hull

0.1446

eV/atom

Uncorrected Energy

-5.9713

eV/atom

Volume/atom

11.16

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

28.0020

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.031370

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

1.0669

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.946%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9589

smaller = more stable mixing

VEC

3.950

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.996

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacfsab aaaedzdo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013849

Reference Citation

The crystal structure and related material properties of Li3Fe2(GeO4)3 were obtained from the Materials Project database (MP-ID: mp-1013849, 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_Li3Fe2(GeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.50585636
_cell_length_b   10.50585636
_cell_length_c   10.50585636
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Fe2(GeO4)3
_chemical_formula_sum   'Li12 Fe8 Ge12 O48'
_cell_volume   892.63206982
_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
  Fe  Fe12  1  0.50000000  0.00000000  0.50000000  1.0
  Fe  Fe13  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe14  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe15  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe16  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe17  1  0.00000000  0.50000000  0.50000000  1.0
  Fe  Fe18  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe19  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  0.52035100  0.39969900  0.81953400  1.0
  O  O33  1  0.81953400  0.52035100  0.39969900  1.0
  O  O34  1  0.79918300  0.87934800  0.97964900  1.0
  O  O35  1  0.41983500  0.10030100  0.62065200  1.0
  O  O36  1  0.87934800  0.39969900  0.08016500  1.0
  O  O37  1  0.68046600  0.08016500  0.70081700  1.0
  O  O38  1  0.81953400  0.79918300  0.41983500  1.0
  O  O39  1  0.39969900  0.81953400  0.52035100  1.0
  O  O40  1  0.62065200  0.70081700  0.52035100  1.0
  O  O41  1  0.41983500  0.81953400  0.79918300  1.0
  O  O42  1  0.39969900  0.08016500  0.87934800  1.0
  O  O43  1  0.10030100  0.97964900  0.68046600  1.0
  O  O44  1  0.97964900  0.68046600  0.10030100  1.0
  O  O45  1  0.79918300  0.41983500  0.81953400  1.0
  O  O46  1  0.52035100  0.62065200  0.70081700  1.0
  O  O47  1  0.70081700  0.52035100  0.62065200  1.0
  O  O48  1  0.08016500  0.87934800  0.39969900  1.0
  O  O49  1  0.97964900  0.79918300  0.87934800  1.0
  O  O50  1  0.08016500  0.70081700  0.68046600  1.0
  O  O51  1  0.37934800  0.29918300  0.47964900  1.0
  O  O52  1  0.62065200  0.41983500  0.10030100  1.0
  O  O53  1  0.10030100  0.62065200  0.41983500  1.0
  O  O54  1  0.70081700  0.68046600  0.08016500  1.0
  O  O55  1  0.68046600  0.10030100  0.97964900  1.0
  O  O56  1  0.47964900  0.60030100  0.18046600  1.0
  O  O57  1  0.18046600  0.47964900  0.60030100  1.0
  O  O58  1  0.20081700  0.12065200  0.02035100  1.0
  O  O59  1  0.58016500  0.89969900  0.37934800  1.0
  O  O60  1  0.12065200  0.60030100  0.91983500  1.0
  O  O61  1  0.31953400  0.91983500  0.29918300  1.0
  O  O62  1  0.18046600  0.20081700  0.58016500  1.0
  O  O63  1  0.60030100  0.18046600  0.47964900  1.0
  O  O64  1  0.31953400  0.89969900  0.02035100  1.0
  O  O65  1  0.29918300  0.31953400  0.91983500  1.0
  O  O66  1  0.89969900  0.37934800  0.58016500  1.0
  O  O67  1  0.12065200  0.02035100  0.20081700  1.0
  O  O68  1  0.37934800  0.58016500  0.89969900  1.0
  O  O69  1  0.91983500  0.29918300  0.31953400  1.0
  O  O70  1  0.02035100  0.20081700  0.12065200  1.0
  O  O71  1  0.91983500  0.12065200  0.60030100  1.0
  O  O72  1  0.29918300  0.47964900  0.37934800  1.0
  O  O73  1  0.47964900  0.37934800  0.29918300  1.0
  O  O74  1  0.20081700  0.58016500  0.18046600  1.0
  O  O75  1  0.02035100  0.31953400  0.89969900  1.0
  O  O76  1  0.89969900  0.02035100  0.31953400  1.0
  O  O77  1  0.60030100  0.91983500  0.12065200  1.0
  O  O78  1  0.58016500  0.18046600  0.20081700  1.0
  O  O79  1  0.87934800  0.97964900  0.79918300  1.0

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