Ni(GeO3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1043316 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Ni(GeO3)2

MP-ID

mp-1043316

Elements

Sites

Density

4.3926

g/cm³

Volume

226.80

Å³

Cell a

6.6184

Cell b

6.6184

Cell c

5.5429

α Angle

75.33

β Angle

75.33

γ Angle

83.03

Space Group

C2/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
13.86	6.3906	15.7	(1,0,0)
19.03	4.6637	21.7	(1,1,0)
19.31	4.5963	64.7	(1,0,1)
20.24	4.3867	62.2	(1,-1,0)
24.40	3.6480	19.1	(1,0,-1)
26.55	3.3573	41.2	(1,-1,1)
29.20	3.0587	100.0	(2,0,1)
29.83	2.9950	10.1	(2,1,1)
30.50	2.9306	93.3	(2,1,0)
32.07	2.7905	1.7	(2,-1,0)
33.21	2.6981	12.4	(1,1,2)
34.39	2.6081	53.8	(0,0,2)
34.90	2.5712	35.3	(2,-1,1)
36.21	2.4807	58.5	(2,0,-1)
38.08	2.3631	1.7	(2,-1,-1)
38.19	2.3568	22.7	(2,1,2)
38.61	2.3319	1.0	(2,2,0)
39.80	2.2651	6.0	(2,1,-1)
40.23	2.2418	2.4	(1,-1,2)
40.26	2.2400	13.8	(1,0,-2)
41.16	2.1934	8.1	(2,-2,0)
42.09	2.1466	1.9	(3,1,1)
42.36	2.1335	6.4	(2,2,2)
43.98	2.0590	1.9	(3,1,0)

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Energy Properties

Formation Energy/atom

-1.40844

eV/atom

Energy/atom

-6.37666

eV/atom

Energy above Hull

0.3163

eV/atom

Uncorrected Energy

-5.6363

eV/atom

Volume/atom

12.60

Å³

c/a Ratio

0.8375

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.3353

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027930

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

0.432

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (2)

aaachjkm aaaefvrv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043316

Reference Citation

The crystal structure and related material properties of Ni(GeO3)2 were obtained from the Materials Project database (MP-ID: mp-1043316, 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_Ni(GeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61837892
_cell_length_b   6.61837892
_cell_length_c   5.54291426
_cell_angle_alpha   75.32934340
_cell_angle_beta   75.32934340
_cell_angle_gamma   83.02847117
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni(GeO3)2
_chemical_formula_sum   'Ni2 Ge4 O12'
_cell_volume   226.79721918
_cell_formula_units_Z   2
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  0.08095500  0.91904500  0.75000000  1.0
  Ni  Ni1  1  0.91904500  0.08095500  0.25000000  1.0
  Ge  Ge2  1  0.20415100  0.39010900  0.76635300  1.0
  Ge  Ge3  1  0.60989100  0.79584900  0.73364700  1.0
  Ge  Ge4  1  0.79584900  0.60989100  0.23364700  1.0
  Ge  Ge5  1  0.39010900  0.20415100  0.26635300  1.0
  O  O6  1  0.39157800  0.34652900  0.49355700  1.0
  O  O7  1  0.65347100  0.60842200  0.00644300  1.0
  O  O8  1  0.60842200  0.65347100  0.50644300  1.0
  O  O9  1  0.34652900  0.39157800  0.99355700  1.0
  O  O10  1  0.63782800  0.07033400  0.19670200  1.0
  O  O11  1  0.92966600  0.36217200  0.30329800  1.0
  O  O12  1  0.36217200  0.92966600  0.80329800  1.0
  O  O13  1  0.07033400  0.63782800  0.69670200  1.0
  O  O14  1  0.01911300  0.18934800  0.87457400  1.0
  O  O15  1  0.81065200  0.98088700  0.62542600  1.0
  O  O16  1  0.98088700  0.81065200  0.12542600  1.0
  O  O17  1  0.18934800  0.01911300  0.37457400  1.0

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