VZn(GeO3)2

High-Entropy Materials HEA

MP-ID: mp-1043218 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

VZn(GeO3)2

MP-ID

mp-1043218

Elements

Sites

Density

4.8228

g/cm³

Volume

492.54

Å³

Cell a

5.4003

Cell b

6.8972

Cell c

13.7598

α Angle

90.40

β Angle

100.92

γ Angle

78.32

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
18.89	4.6976	3.5	(0,1,-2)
19.47	4.5600	1.2	(1,0,1)
19.47	4.5599	1.2	(1,1,-1)
25.58	3.4828	44.2	(1,1,-3)
25.58	3.4827	44.2	(1,-1,1)
26.40	3.3758	42.3	(0,0,4)
26.41	3.3753	42.3	(0,2,0)
28.64	3.1170	61.5	(1,0,3)
28.64	3.1167	61.4	(1,2,-1)
29.19	3.0597	66.1	(0,1,4)
29.19	3.0594	66.1	(0,2,2)
29.77	3.0012	35.8	(1,1,3)
29.77	3.0010	35.8	(1,2,1)
33.37	2.6849	63.2	(1,-1,3)
33.37	2.6848	63.2	(1,2,-3)
34.36	2.6098	40.9	(1,0,-5)
34.37	2.6095	40.9	(1,-2,-1)
34.39	2.6077	7.7	(2,1,0)
34.57	2.5949	100.0	(2,0,-2)
36.00	2.4949	8.0	(1,1,-5)
36.00	2.4946	8.1	(1,-2,1)
37.04	2.4269	6.6	(0,2,4)
37.84	2.3778	13.6	(1,-1,-5)
37.84	2.3776	13.6	(1,-2,-3)

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Energy Properties

Formation Energy/atom

-2.06124

eV/atom

Energy/atom

-6.98899

eV/atom

Energy above Hull

0.0732

eV/atom

Uncorrected Energy

-6.4068

eV/atom

Volume/atom

12.31

Å³

c/a Ratio

2.5480

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

3.5268

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.914%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7998

smaller = more stable mixing

VEC

4.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.444

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachjgk aaadplfy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043218

Reference Citation

The crystal structure and related material properties of VZn(GeO3)2 were obtained from the Materials Project database (MP-ID: mp-1043218, 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_VZn(GeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.40030908
_cell_length_b   6.89715204
_cell_length_c   13.75982516
_cell_angle_alpha   90.39595090
_cell_angle_beta   100.92336654
_cell_angle_gamma   78.31809737
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VZn(GeO3)2
_chemical_formula_sum   'V4 Zn4 Ge8 O24'
_cell_volume   492.53576578
_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
  V  V0  1  0.29633100  0.90741000  0.54629300  1.0
  V  V1  1  0.20365700  0.09260100  0.95372000  1.0
  V  V2  1  0.79630900  0.90743000  0.04623900  1.0
  V  V3  1  0.70367800  0.09259800  0.45373300  1.0
  Zn  Zn4  1  0.12459000  0.25088900  0.37455000  1.0
  Zn  Zn5  1  0.62453400  0.25088000  0.87455300  1.0
  Zn  Zn6  1  0.37546900  0.74912300  0.12543900  1.0
  Zn  Zn7  1  0.87541600  0.74910400  0.62545600  1.0
  Ge  Ge8  1  0.85922100  0.39102400  0.10586500  1.0
  Ge  Ge9  1  0.35928500  0.39098400  0.60592100  1.0
  Ge  Ge10  1  0.05113800  0.78816600  0.30452600  1.0
  Ge  Ge11  1  0.55112700  0.78818400  0.80449700  1.0
  Ge  Ge12  1  0.64072800  0.60900100  0.39408900  1.0
  Ge  Ge13  1  0.14076400  0.60899300  0.89413600  1.0
  Ge  Ge14  1  0.44883100  0.21181800  0.19548100  1.0
  Ge  Ge15  1  0.94889000  0.21182800  0.69548600  1.0
  O  O16  1  0.74505900  0.29910300  0.20769200  1.0
  O  O17  1  0.24502400  0.29912100  0.70775600  1.0
  O  O18  1  0.31312400  0.58450900  0.35042500  1.0
  O  O19  1  0.81316000  0.58448000  0.85048600  1.0
  O  O20  1  0.75496800  0.70086900  0.29224900  1.0
  O  O21  1  0.25499000  0.70081500  0.79229800  1.0
  O  O22  1  0.18681300  0.41554300  0.14951500  1.0
  O  O23  1  0.68689900  0.41548300  0.64961800  1.0
  O  O24  1  0.42204000  0.14080100  0.31412500  1.0
  O  O25  1  0.92205400  0.14079800  0.81420900  1.0
  O  O26  1  0.82174600  0.37161900  0.42960800  1.0
  O  O27  1  0.32173300  0.37159500  0.92961500  1.0
  O  O28  1  0.07798700  0.85920400  0.18581500  1.0
  O  O29  1  0.57798400  0.85920500  0.68588100  1.0
  O  O30  1  0.67818800  0.62835900  0.07035500  1.0
  O  O31  1  0.17831300  0.62836500  0.57041700  1.0
  O  O32  1  0.86740600  0.20629600  0.01531100  1.0
  O  O33  1  0.36739800  0.20631400  0.51535300  1.0
  O  O34  1  0.04472800  0.96931400  0.39683400  1.0
  O  O35  1  0.54468400  0.96939400  0.89687100  1.0
  O  O36  1  0.63262600  0.79368900  0.48465500  1.0
  O  O37  1  0.13259000  0.79373600  0.98466200  1.0
  O  O38  1  0.45525100  0.03065400  0.10309100  1.0
  O  O39  1  0.95526400  0.03069600  0.60317800  1.0

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