Zn2Ni3GeO8

高熵材料 HEA

MP-ID: mp-3293895 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Zn2Ni3GeO8

MP-ID

mp-3293895

Elements

Sites

Density

6.0233

g/cm³

Volume

139.92

Å³

Cell a

5.8044

Cell b

5.8504

Cell c

5.8044

α Angle

60.26

β Angle

60.00

γ Angle

60.26

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
18.70	4.7454	12.8	(0,0,1)
18.70	4.7454	6.4	(1,0,0)
30.56	2.9250	16.6	(1,2,1)
30.56	2.9250	8.3	(1,-1,0)
30.81	2.9022	32.8	(2,1,1)
35.96	2.4972	15.2	(1,2,0)
35.96	2.4972	30.4	(0,2,1)
36.18	2.4829	100.0	(1,1,-1)
36.28	2.4759	39.7	(2,1,0)
37.51	2.3978	8.4	(0,2,0)
37.92	2.3727	13.9	(2,0,0)
43.95	2.0602	29.8	(2,2,0)
49.30	1.8485	1.0	(2,3,1)
54.17	1.6932	4.8	(1,3,0)
54.63	1.6800	5.9	(1,1,-2)
54.63	1.6800	2.9	(2,-1,-1)
54.79	1.6756	5.8	(3,1,0)
57.67	1.5985	1.9	(0,3,0)
57.97	1.5910	4.4	(2,3,0)
57.97	1.5910	8.9	(0,3,2)
58.19	1.5855	18.7	(2,2,-1)
58.19	1.5855	9.3	(1,-2,-2)
58.34	1.5818	21.5	(0,0,3)
58.34	1.5818	3.0	(3,0,0)

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Energy Properties

Formation Energy/atom

-1.47940

eV/atom

Energy/atom

-9.72359

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.7236

eV/atom

Volume/atom

9.99

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028590

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

3.2842

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.716%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7970

smaller = more stable mixing

VEC

6.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.659

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkqh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293895

Reference Citation

The crystal structure and related material properties of Zn2Ni3GeO8 were obtained from the Materials Project database (MP-ID: mp-3293895, 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_Zn2Ni3GeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.80439483
_cell_length_b   5.85044092
_cell_length_c   5.80439504
_cell_angle_alpha   60.26001422
_cell_angle_beta   59.99999881
_cell_angle_gamma   60.26000839
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2Ni3GeO8
_chemical_formula_sum   'Zn2 Ni3 Ge1 O8'
_cell_volume   139.92108993
_cell_formula_units_Z   1
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
  Zn  Zn0  1  0.49408364  0.51775009  0.49408364  1.0
  Zn  Zn1  1  0.75591636  0.73224991  0.75591636  1.0
  Ni  Ni2  1  0.12500000  0.12500000  0.12500000  1.0
  Ni  Ni3  1  0.62500000  0.12500000  0.12500000  1.0
  Ni  Ni4  1  0.12500000  0.12500000  0.62500000  1.0
  Ge  Ge5  1  0.12500000  0.62500000  0.12500000  1.0
  O  O6  1  0.89405903  0.86868204  0.89405903  1.0
  O  O7  1  0.90680110  0.38131796  0.35594097  1.0
  O  O8  1  0.35683208  0.92950476  0.35683208  1.0
  O  O9  1  0.35594097  0.38131796  0.90680110  1.0
  O  O10  1  0.89316792  0.32049524  0.89316792  1.0
  O  O11  1  0.89405903  0.86868204  0.34319890  1.0
  O  O12  1  0.34319890  0.86868204  0.89405903  1.0
  O  O13  1  0.35594097  0.38131796  0.35594097  1.0

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