Ni(GeO3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1043444 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Ni(GeO3)2

MP-ID

mp-1043444

Elements

Sites

Density

4.2329

g/cm³

Volume

470.70

Å³

Cell a

8.9739

Cell b

5.3705

Cell c

10.1277

α Angle

74.66

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

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
13.40	6.6081	26.2	(1,0,1)
18.17	4.8834	28.6	(0,0,2)
19.79	4.4869	42.9	(2,0,0)
19.79	4.4857	100.0	(1,1,0)
19.80	4.4847	3.2	(1,1,1)
20.71	4.2894	2.8	(1,0,2)
26.28	3.3908	14.2	(2,1,1)
27.40	3.2556	7.7	(0,0,3)
29.18	3.0604	58.5	(1,0,3)
29.34	3.0444	56.0	(2,1,-1)
29.35	3.0434	1.0	(2,1,2)
29.98	2.9807	10.0	(1,1,-2)
29.99	2.9792	5.0	(1,1,3)
33.37	2.6853	3.6	(0,2,1)
34.63	2.5903	46.3	(3,1,0)
34.65	2.5888	12.4	(0,2,2)
34.73	2.5827	46.3	(2,1,3)
34.88	2.5725	4.2	(1,2,1)
36.11	2.4874	1.2	(1,2,2)
36.81	2.4417	3.8	(0,0,4)
37.07	2.4250	2.7	(3,1,2)
38.20	2.3561	3.1	(1,0,4)
38.26	2.3524	3.3	(0,2,3)
39.59	2.2766	25.8	(1,2,-1)

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Energy Properties

Formation Energy/atom

-1.45284

eV/atom

Energy/atom

-6.42106

eV/atom

Energy above Hull

0.2719

eV/atom

Uncorrected Energy

-5.6807

eV/atom

Volume/atom

13.08

Å³

c/a Ratio

1.1286

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9961

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.008490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

25.7859

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.380%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6904

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.136

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.451

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (2)

aaachjrv aaaecfvl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043444

Reference Citation

The crystal structure and related material properties of Ni(GeO3)2 were obtained from the Materials Project database (MP-ID: mp-1043444, 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_Ni(GeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.97386700
_cell_length_b   5.37049400
_cell_length_c   10.12771788
_cell_angle_alpha   74.65877417
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni(GeO3)2
_chemical_formula_sum   'Ni4 Ge8 O24'
_cell_volume   470.70405271
_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
  Ni  Ni0  1  0.66344900  0.00412200  0.23444800  1.0
  Ni  Ni1  1  0.16344900  0.49587800  0.76555200  1.0
  Ni  Ni2  1  0.33655100  0.99587800  0.76555200  1.0
  Ni  Ni3  1  0.83655100  0.50412200  0.23444800  1.0
  Ge  Ge4  1  0.34203200  0.13803900  0.05504200  1.0
  Ge  Ge5  1  0.84203200  0.36196100  0.94495800  1.0
  Ge  Ge6  1  0.65796800  0.86196100  0.94495800  1.0
  Ge  Ge7  1  0.15796800  0.63803900  0.05504200  1.0
  Ge  Ge8  1  0.34793700  0.89246300  0.48651600  1.0
  Ge  Ge9  1  0.84793700  0.60753700  0.51348400  1.0
  Ge  Ge10  1  0.65206300  0.10753700  0.51348400  1.0
  Ge  Ge11  1  0.15206300  0.39246300  0.48651600  1.0
  O  O12  1  0.26614500  0.66088900  0.40576300  1.0
  O  O13  1  0.76614500  0.83911100  0.59423700  1.0
  O  O14  1  0.73385500  0.33911100  0.59423700  1.0
  O  O15  1  0.23385500  0.16088900  0.40576300  1.0
  O  O16  1  0.30326600  0.80409400  0.11374400  1.0
  O  O17  1  0.80326600  0.69590600  0.88625600  1.0
  O  O18  1  0.69673400  0.19590600  0.88625600  1.0
  O  O19  1  0.19673400  0.30409400  0.11374400  1.0
  O  O20  1  0.96729000  0.38184500  0.41573100  1.0
  O  O21  1  0.46729000  0.11815500  0.58426900  1.0
  O  O22  1  0.03271000  0.61815500  0.58426900  1.0
  O  O23  1  0.53271000  0.88184500  0.41573100  1.0
  O  O24  1  0.98600300  0.70815800  0.11993700  1.0
  O  O25  1  0.48600300  0.79184200  0.88006300  1.0
  O  O26  1  0.01399700  0.29184200  0.88006300  1.0
  O  O27  1  0.51399700  0.20815800  0.11993700  1.0
  O  O28  1  0.33820900  0.24795000  0.87130300  1.0
  O  O29  1  0.83820900  0.25205000  0.12869700  1.0
  O  O30  1  0.66179100  0.75205000  0.12869700  1.0
  O  O31  1  0.16179100  0.74795000  0.87130300  1.0
  O  O32  1  0.31238500  0.73369500  0.66692000  1.0
  O  O33  1  0.81238500  0.76630500  0.33308000  1.0
  O  O34  1  0.68761500  0.26630500  0.33308000  1.0
  O  O35  1  0.18761500  0.23369500  0.66692000  1.0

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