Na3Ge3(MoO6)2

高熵材料 HEA

MP-ID: mp-1013797 · Space group: Ia-3d (#230)

Materials Project API

Basic Information

Formula

Na3Ge3(MoO6)2

MP-ID

mp-1013797

Elements

Sites

Density

4.4538

g/cm³

Volume

1,000.33

Å³

Cell a

10.9124

Cell b

10.9124

Cell c

10.9124

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
17.24	5.1442	39.4	(1,1,0)
19.93	4.4550	47.4	(2,0,0)
26.47	3.3677	27.5	(2,1,0)
28.33	3.1502	77.3	(2,2,-2)
31.76	2.8176	87.6	(3,1,-1)
33.35	2.6865	22.1	(2,1,1)
34.88	2.5721	100.0	(2,2,0)
36.36	2.4712	6.4	(3,1,0)
40.50	2.2275	2.0	(4,0,0)
45.53	1.9923	16.5	(4,2,-2)
49.03	1.8579	6.6	(4,2,-1)
50.16	1.8187	4.2	(2,2,2)
52.36	1.7474	25.9	(5,1,-1)
53.43	1.7147	5.6	(4,1,1)
54.50	1.6838	94.9	(4,2,0)
57.60	1.6003	6.2	(5,1,0)
58.61	1.5751	20.6	(4,4,-4)
61.58	1.5061	5.0	(4,2,1)
62.55	1.4850	6.1	(6,0,0)
65.41	1.4267	3.3	(5,2,0)
66.35	1.4088	24.7	(6,2,-2)
68.21	1.3748	17.6	(5,3,-1)
69.13	1.3588	5.5	(3,3,2)
70.05	1.3432	19.6	(4,2,2)

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Energy Properties

Formation Energy/atom

-2.08194

eV/atom

Energy/atom

-7.02999

eV/atom

Energy above Hull

0.0380

eV/atom

Uncorrected Energy

-6.2976

eV/atom

Volume/atom

12.50

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0059

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012000

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

2.5982

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.708%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9480

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.981

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacfrud aaacfryk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013797

Reference Citation

The crystal structure and related material properties of Na3Ge3(MoO6)2 were obtained from the Materials Project database (MP-ID: mp-1013797, 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_Na3Ge3(MoO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.91243624
_cell_length_b   10.91243624
_cell_length_c   10.91243624
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Ge3(MoO6)2
_chemical_formula_sum   'Na12 Ge12 Mo8 O48'
_cell_volume   1000.32993815
_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
  Na  Na0  1  0.25000000  0.87500000  0.62500000  1.0
  Na  Na1  1  0.75000000  0.62500000  0.87500000  1.0
  Na  Na2  1  0.87500000  0.75000000  0.62500000  1.0
  Na  Na3  1  0.62500000  0.25000000  0.87500000  1.0
  Na  Na4  1  0.87500000  0.62500000  0.25000000  1.0
  Na  Na5  1  0.62500000  0.87500000  0.75000000  1.0
  Na  Na6  1  0.75000000  0.12500000  0.37500000  1.0
  Na  Na7  1  0.25000000  0.37500000  0.12500000  1.0
  Na  Na8  1  0.12500000  0.25000000  0.37500000  1.0
  Na  Na9  1  0.37500000  0.75000000  0.12500000  1.0
  Na  Na10  1  0.12500000  0.37500000  0.75000000  1.0
  Na  Na11  1  0.37500000  0.12500000  0.25000000  1.0
  Ge  Ge12  1  0.37500000  0.62500000  0.75000000  1.0
  Ge  Ge13  1  0.62500000  0.37500000  0.25000000  1.0
  Ge  Ge14  1  0.87500000  0.25000000  0.12500000  1.0
  Ge  Ge15  1  0.75000000  0.37500000  0.62500000  1.0
  Ge  Ge16  1  0.62500000  0.75000000  0.37500000  1.0
  Ge  Ge17  1  0.25000000  0.12500000  0.87500000  1.0
  Ge  Ge18  1  0.75000000  0.87500000  0.12500000  1.0
  Ge  Ge19  1  0.25000000  0.62500000  0.37500000  1.0
  Ge  Ge20  1  0.37500000  0.25000000  0.62500000  1.0
  Ge  Ge21  1  0.12500000  0.75000000  0.87500000  1.0
  Ge  Ge22  1  0.87500000  0.12500000  0.75000000  1.0
  Ge  Ge23  1  0.12500000  0.87500000  0.25000000  1.0
  Mo  Mo24  1  0.00000000  0.00000000  0.00000000  1.0
  Mo  Mo25  1  0.00000000  0.00000000  0.50000000  1.0
  Mo  Mo26  1  0.50000000  0.00000000  0.00000000  1.0
  Mo  Mo27  1  0.00000000  0.50000000  0.00000000  1.0
  Mo  Mo28  1  0.50000000  0.00000000  0.50000000  1.0
  Mo  Mo29  1  0.50000000  0.50000000  0.00000000  1.0
  Mo  Mo30  1  0.00000000  0.50000000  0.50000000  1.0
  Mo  Mo31  1  0.50000000  0.50000000  0.50000000  1.0
  O  O32  1  0.08044600  0.69540100  0.68584100  1.0
  O  O33  1  0.61495500  0.41955400  0.10539500  1.0
  O  O34  1  0.39460500  0.81415900  0.50956000  1.0
  O  O35  1  0.99044000  0.80459900  0.88504500  1.0
  O  O36  1  0.81415900  0.80459900  0.41955400  1.0
  O  O37  1  0.88504500  0.99044000  0.80459900  1.0
  O  O38  1  0.88504500  0.39460500  0.08044600  1.0
  O  O39  1  0.80459900  0.88504500  0.99044000  1.0
  O  O40  1  0.68584100  0.10539500  0.99044000  1.0
  O  O41  1  0.50956000  0.61495500  0.69540100  1.0
  O  O42  1  0.69540100  0.50956000  0.61495500  1.0
  O  O43  1  0.80459900  0.41955400  0.81415900  1.0
  O  O44  1  0.08044600  0.88504500  0.39460500  1.0
  O  O45  1  0.10539500  0.99044000  0.68584100  1.0
  O  O46  1  0.41955400  0.81415900  0.80459900  1.0
  O  O47  1  0.39460500  0.08044600  0.88504500  1.0
  O  O48  1  0.99044000  0.68584100  0.10539500  1.0
  O  O49  1  0.41955400  0.10539500  0.61495500  1.0
  O  O50  1  0.50956000  0.39460500  0.81415900  1.0
  O  O51  1  0.31415900  0.89460500  0.00956000  1.0
  O  O52  1  0.81415900  0.50956000  0.39460500  1.0
  O  O53  1  0.69540100  0.68584100  0.08044600  1.0
  O  O54  1  0.10539500  0.61495500  0.41955400  1.0
  O  O55  1  0.61495500  0.69540100  0.50956000  1.0
  O  O56  1  0.91955400  0.30459900  0.31415900  1.0
  O  O57  1  0.38504500  0.58044600  0.89460500  1.0
  O  O58  1  0.60539500  0.18584100  0.49044000  1.0
  O  O59  1  0.00956000  0.19540100  0.11495500  1.0
  O  O60  1  0.18584100  0.19540100  0.58044600  1.0
  O  O61  1  0.11495500  0.00956000  0.19540100  1.0
  O  O62  1  0.11495500  0.60539500  0.91955400  1.0
  O  O63  1  0.19540100  0.11495500  0.00956000  1.0
  O  O64  1  0.38504500  0.30459900  0.49044000  1.0
  O  O65  1  0.89460500  0.38504500  0.58044600  1.0
  O  O66  1  0.30459900  0.31415900  0.91955400  1.0
  O  O67  1  0.31415900  0.91955400  0.30459900  1.0
  O  O68  1  0.18584100  0.49044000  0.60539500  1.0
  O  O69  1  0.49044000  0.60539500  0.18584100  1.0
  O  O70  1  0.58044600  0.89460500  0.38504500  1.0
  O  O71  1  0.00956000  0.31415900  0.89460500  1.0
  O  O72  1  0.60539500  0.91955400  0.11495500  1.0
  O  O73  1  0.58044600  0.18584100  0.19540100  1.0
  O  O74  1  0.89460500  0.00956000  0.31415900  1.0
  O  O75  1  0.91955400  0.11495500  0.60539500  1.0
  O  O76  1  0.19540100  0.58044600  0.18584100  1.0
  O  O77  1  0.30459900  0.49044000  0.38504500  1.0
  O  O78  1  0.49044000  0.38504500  0.30459900  1.0
  O  O79  1  0.68584100  0.08044600  0.69540100  1.0

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