BaZnBi2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30427 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

BaZnBi2

MP-ID

mp-30427

Elements

Sites

Density

7.7516

g/cm³

Volume

265.93

Å³

Cell a

4.6822

Cell b

4.6822

Cell c

12.5740

α Angle

100.73

β Angle

100.73

γ Angle

90.00

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
14.60	6.0652	7.9	(0,0,2)
21.94	4.0520	15.4	(1,0,-2)
21.98	4.0434	22.9	(0,0,3)
26.45	3.3693	54.7	(1,0,-3)
26.93	3.3108	1.3	(1,1,-1)
27.93	3.1940	41.0	(1,1,-2)
29.45	3.0326	6.4	(0,0,4)
30.77	2.9060	100.0	(1,1,-3)
32.13	2.7857	2.5	(1,0,-4)
37.06	2.4261	4.5	(0,0,5)
38.45	2.3411	52.1	(2,0,-1)
38.54	2.3361	20.1	(1,0,-5)
40.33	2.2363	28.7	(1,1,-5)
41.34	2.1840	2.7	(2,0,-3)
44.71	2.0271	5.2	(2,1,-3)
44.73	2.0260	15.3	(2,0,-4)
44.83	2.0217	3.4	(0,0,6)
45.46	1.9952	11.0	(1,0,-6)
47.28	1.9226	23.0	(2,1,-4)
49.17	1.8531	6.0	(2,0,-5)
50.95	1.7922	1.4	(2,1,-5)
53.08	1.7255	8.5	(1,1,-7)
54.47	1.6846	6.1	(2,0,-6)
55.51	1.6554	18.1	(2,2,-2)

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Energy Properties

Formation Energy/atom

-0.48621

eV/atom

Energy/atom

-3.22590

eV/atom

Energy above Hull

0.0028

eV/atom

Uncorrected Energy

-3.2259

eV/atom

Volume/atom

33.24

Å³

c/a Ratio

2.6855

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

31.416

GPa

G_VRH

17.133

GPa

Young's Modulus E

43.493

GPa

Poisson Ratio ν

0.269

Pugh Ratio K/G

1.834

Vickers Hardness Est.

2.185

GPa

Ductility

Brittle

Anisotropy

0.509

Lame λ

19.994

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Bi · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.3585

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.663%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4613

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.426

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.467

Family

Bi-rich Multi-Component

Matrix Element

Bi · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5090

Homogeneous Poisson ν

0.2690

Debye Temperature

166.5

Sound Velocity

1,654.3

m/s

Homogeneity

0.2690

Related Tasks

Related computation task IDs (5)

aaadmxnn aaaerjld aaaeynyh aaafacis aaafieon

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30427

Reference Citation

The crystal structure and related material properties of BaZnBi2 were obtained from the Materials Project database (MP-ID: mp-30427, 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_BaZnBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68218600
_cell_length_b   4.68218600
_cell_length_c   12.57402563
_cell_angle_alpha   100.73021922
_cell_angle_beta   100.73021922
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZnBi2
_chemical_formula_sum   'Ba2 Zn2 Bi4'
_cell_volume   265.93139865
_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  0.88094600  0.88094600  0.76189200  1.0
  Ba  Ba1  1  0.11905400  0.11905400  0.23810800  1.0
  Zn  Zn2  1  0.25000000  0.75000000  0.50000000  1.0
  Zn  Zn3  1  0.75000000  0.25000000  0.50000000  1.0
  Bi  Bi4  1  0.00000000  0.50000000  0.00000000  1.0
  Bi  Bi5  1  0.67964600  0.67964600  0.35929200  1.0
  Bi  Bi6  1  0.50000000  0.00000000  0.00000000  1.0
  Bi  Bi7  1  0.32035400  0.32035400  0.64070800  1.0

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