ZnCr(GeO3)2

High-Entropy Materials HEA

MP-ID: mp-1043308 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

ZnCr(GeO3)2

MP-ID

mp-1043308

Elements

Sites

Density

4.8362

g/cm³

Volume

492.63

Å³

Cell a

5.4773

Cell b

10.0440

Cell c

9.2285

α Angle

89.95

β Angle

89.98

γ Angle

76.01

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
19.24	4.6142	3.9	(0,0,2)
19.51	4.5496	1.6	(1,1,1)
19.52	4.5473	1.6	(1,1,-1)
25.56	3.4846	37.7	(1,0,2)
25.57	3.4840	37.6	(1,0,-2)
26.59	3.3518	38.5	(0,2,2)
26.62	3.3492	38.3	(0,2,-2)
29.03	3.0754	53.7	(1,2,2)
29.06	3.0731	53.6	(1,2,-2)
29.13	3.0651	60.7	(0,3,1)
29.15	3.0636	60.6	(0,3,-1)
30.15	2.9640	28.1	(1,3,1)
30.17	2.9625	28.1	(1,3,-1)
33.73	2.6574	100.0	(2,0,0)
33.80	2.6519	50.0	(1,1,3)
33.82	2.6505	49.8	(1,1,-3)
33.91	2.6435	37.9	(1,-2,-2)
33.92	2.6425	37.8	(1,-2,2)
34.16	2.6245	1.9	(2,1,1)
34.17	2.6240	1.9	(2,1,-1)
34.31	2.6138	6.9	(2,2,0)
36.03	2.4929	10.3	(1,-1,-3)
36.03	2.4924	10.2	(1,-1,3)
36.89	2.4365	5.5	(0,4,0)

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Energy Properties

Formation Energy/atom

-1.98627

eV/atom

Energy/atom

-6.97093

eV/atom

Energy above Hull

0.1259

eV/atom

Uncorrected Energy

-6.3588

eV/atom

Volume/atom

12.32

Å³

c/a Ratio

1.6849

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

10.7848

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.296%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7955

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.472

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachjkk aaadpjkt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043308

Reference Citation

The crystal structure and related material properties of ZnCr(GeO3)2 were obtained from the Materials Project database (MP-ID: mp-1043308, 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_ZnCr(GeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47728401
_cell_length_b   10.04402003
_cell_length_c   9.22848060
_cell_angle_alpha   89.95270255
_cell_angle_beta   89.97871180
_cell_angle_gamma   76.00604393
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCr(GeO3)2
_chemical_formula_sum   'Zn4 Cr4 Ge8 O24'
_cell_volume   492.62723408
_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
  Zn  Zn0  1  0.75013800  0.50007400  0.25085800  1.0
  Zn  Zn1  1  0.75001600  0.00002200  0.75081700  1.0
  Zn  Zn2  1  0.24993200  0.49998900  0.74923400  1.0
  Zn  Zn3  1  0.24991400  0.99994000  0.24909200  1.0
  Cr  Cr4  1  0.74972800  0.00014800  0.09590400  1.0
  Cr  Cr5  1  0.25037200  0.49984900  0.40408300  1.0
  Cr  Cr6  1  0.74997700  0.50002400  0.59599200  1.0
  Cr  Cr7  1  0.25004100  0.99996200  0.90399800  1.0
  Ge  Ge8  1  0.74295000  0.30269300  0.91193300  1.0
  Ge  Ge9  1  0.74301000  0.80281900  0.41185300  1.0
  Ge  Ge10  1  0.75699100  0.69726900  0.91181000  1.0
  Ge  Ge11  1  0.75720000  0.19720300  0.41186800  1.0
  Ge  Ge12  1  0.25691900  0.69727500  0.08812500  1.0
  Ge  Ge13  1  0.25705400  0.19722800  0.58810500  1.0
  Ge  Ge14  1  0.24284300  0.30267900  0.08809300  1.0
  Ge  Ge15  1  0.24296800  0.80282500  0.58824000  1.0
  O  O16  1  0.52816800  0.35977000  0.06025900  1.0
  O  O17  1  0.52814100  0.85997400  0.56012400  1.0
  O  O18  1  0.97169700  0.64016900  0.06023300  1.0
  O  O19  1  0.97185500  0.14009600  0.56030200  1.0
  O  O20  1  0.47175100  0.64013800  0.93982400  1.0
  O  O21  1  0.47184700  0.14021400  0.43978800  1.0
  O  O22  1  0.02823700  0.35980500  0.93962600  1.0
  O  O23  1  0.02824800  0.85984200  0.43981800  1.0
  O  O24  1  0.10363300  0.38703800  0.24489500  1.0
  O  O25  1  0.10369300  0.88716200  0.74493800  1.0
  O  O26  1  0.39614600  0.61279700  0.24502100  1.0
  O  O27  1  0.39627400  0.11290800  0.74491800  1.0
  O  O28  1  0.89627000  0.61285000  0.75505000  1.0
  O  O29  1  0.89637700  0.11294100  0.25512400  1.0
  O  O30  1  0.60364700  0.38707800  0.75506600  1.0
  O  O31  1  0.60386700  0.88721500  0.25501100  1.0
  O  O32  1  0.83275900  0.12173100  0.91720800  1.0
  O  O33  1  0.83279200  0.62177000  0.41710300  1.0
  O  O34  1  0.66701100  0.87817600  0.91695600  1.0
  O  O35  1  0.66732900  0.37824200  0.41719800  1.0
  O  O36  1  0.16712100  0.87821100  0.08288900  1.0
  O  O37  1  0.16728700  0.37830900  0.58276300  1.0
  O  O38  1  0.33279600  0.12174900  0.08278300  1.0
  O  O39  1  0.33300300  0.62181700  0.58309800  1.0

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