BaZnGe

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-11818 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

BaZnGe

MP-ID

mp-11818

Elements

Sites

Density

5.4763

g/cm³

Volume

167.00

Å³

Cell a

4.4341

Cell b

4.4341

Cell c

9.8079

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 23)

2θ	d (Å)	I	hkl
23.16	3.8400	7.3	(1,0,-1,0)
29.55	3.0234	100.0	(1,0,-1,2)
36.65	2.4520	17.2	(0,0,0,4)
40.70	2.2171	38.4	(2,-1,-1,0)
43.81	2.0666	2.7	(1,0,-1,4)
51.09	1.7879	7.1	(0,2,-2,2)
51.09	1.7879	14.2	(2,0,-2,2)
55.91	1.6445	9.9	(1,1,-2,4)
55.91	1.6445	19.8	(2,-1,-1,4)
61.67	1.5040	12.0	(1,0,-1,6)
67.27	1.3917	9.2	(2,1,-3,2)
67.27	1.3917	9.2	(3,-1,-2,2)
74.07	1.2800	2.1	(0,3,-3,0)
74.07	1.2800	2.1	(3,0,-3,0)
74.07	1.2800	2.1	(3,-3,0,0)
76.54	1.2447	2.1	(0,2,-2,6)
76.54	1.2447	4.3	(2,0,-2,6)
77.93	1.2260	1.8	(0,0,0,8)
85.59	1.1347	5.9	(3,0,-3,4)
85.59	1.1347	2.9	(3,-3,0,4)
88.13	1.1085	1.4	(2,2,-4,0)
88.13	1.1085	1.4	(2,-4,2,0)
88.13	1.1085	1.4	(4,-2,-2,0)

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Energy Properties

Formation Energy/atom

-0.49056

eV/atom

Energy/atom

-3.09115

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.9792

eV/atom

Volume/atom

27.83

Å³

c/a Ratio

2.2119

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

39.873

GPa

G_VRH

29.175

GPa

Young's Modulus E

70.363

GPa

Poisson Ratio ν

0.206

Pugh Ratio K/G

1.367

Vickers Hardness Est.

6.985

GPa

Ductility

Ductile

Anisotropy

0.137

Lame λ

20.423

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ba · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.2657

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

25.615%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4669

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.986

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Ba-rich Multi-Component

Matrix Element

Ba · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1370

Homogeneous Poisson ν

0.2060

Debye Temperature

315.3

Sound Velocity

2,549.8

m/s

Homogeneity

0.2060

Related Tasks

Related computation task IDs (5)

aaadmnph aaadsxoq aaaegvyb aaaeuriw aaafdgwr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11818

Reference Citation

The crystal structure and related material properties of BaZnGe were obtained from the Materials Project database (MP-ID: mp-11818, 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_BaZnGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43410097
_cell_length_b   4.43410136
_cell_length_c   9.80786870
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998928
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZnGe
_chemical_formula_sum   'Ba2 Zn2 Ge2'
_cell_volume   167.00001748
_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
  Ba  Ba0  1  0.00000000  0.00000000  0.50000000  1.0
  Ba  Ba1  1  0.00000000  0.00000000  0.00000000  1.0
  Zn  Zn2  1  0.66666700  0.33333300  0.25000000  1.0
  Zn  Zn3  1  0.33333300  0.66666700  0.75000000  1.0
  Ge  Ge4  1  0.33333300  0.66666700  0.25000000  1.0
  Ge  Ge5  1  0.66666700  0.33333300  0.75000000  1.0

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