Zr5ZnIn2Bi

High-Entropy Materials HEA

MP-ID: mp-3296462 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Zr5ZnIn2Bi

MP-ID

mp-3296462

Elements

Sites

Density

8.1172

g/cm³

Volume

392.83

Å³

Cell a

8.7473

Cell b

8.7379

Cell c

5.9326

α Angle

90.00

β Angle

90.00

γ Angle

119.96

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
11.68	7.5781	8.7	(1,0,-1,0)
11.69	7.5700	1.3	(1,-1,0,0)
11.69	7.5700	1.4	(0,1,-1,0)
14.93	5.9326	6.5	(0,0,0,1)
19.00	4.6714	6.5	(1,0,-1,1)
19.01	4.6695	1.2	(1,-1,0,1)
19.01	4.6695	1.2	(0,1,-1,1)
20.30	4.3737	4.0	(2,-1,-1,0)
20.30	4.3736	4.0	(1,1,-2,0)
20.33	4.3690	5.4	(1,-2,1,0)
23.50	3.7850	4.0	(2,-2,0,0)
23.50	3.7850	4.0	(0,2,-2,0)
25.30	3.5204	14.9	(2,-1,-1,1)
25.30	3.5204	14.9	(1,1,-2,1)
25.32	3.5179	15.4	(1,-2,1,1)
27.96	3.1909	3.0	(2,-2,0,1)
27.96	3.1909	3.0	(0,2,-2,1)
30.13	2.9663	51.0	(0,0,0,2)
31.23	2.8638	3.1	(3,-1,-2,0)
31.23	2.8638	3.1	(2,1,-3,0)
31.25	2.8625	3.1	(3,-2,-1,0)
31.25	2.8625	3.1	(1,2,-3,0)
31.27	2.8603	3.9	(2,-3,1,0)
31.27	2.8603	3.9	(1,-3,2,0)

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Energy Properties

Formation Energy/atom

-0.45499

eV/atom

Energy/atom

-25.60155

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.6016

eV/atom

Volume/atom

21.82

Å³

c/a Ratio

0.6782

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0051

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.556

Element Family

4d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1491

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5533

J/mol·K

Ω Parameter

0.7643

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.784%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2535

smaller = more stable mixing

VEC

4.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.688

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfola

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296462

Reference Citation

The crystal structure and related material properties of Zr5ZnIn2Bi were obtained from the Materials Project database (MP-ID: mp-3296462, 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_Zr5ZnIn2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.74731435
_cell_length_b   8.73794044
_cell_length_c   5.93255159
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.96492537
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr5ZnIn2Bi
_chemical_formula_sum   'Zr10 Zn2 In4 Bi2'
_cell_volume   392.83425915
_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
  Zr  Zr0  1  0.66857586  0.33524493  0.00482631  1.0
  Zr  Zr1  1  0.33141979  0.66666687  0.00481826  1.0
  Zr  Zr2  1  0.33141979  0.66666687  0.49518174  1.0
  Zr  Zr3  1  0.66857586  0.33524493  0.49517369  1.0
  Zr  Zr4  1  0.74236815  0.74083260  0.75000000  1.0
  Zr  Zr5  1  0.25768597  0.99856718  0.75000000  1.0
  Zr  Zr6  1  0.99994267  0.25963218  0.75000000  1.0
  Zr  Zr7  1  0.26873395  0.26883843  0.25000000  1.0
  Zr  Zr8  1  0.73131731  0.00020378  0.25000000  1.0
  Zr  Zr9  1  0.99993792  0.72794128  0.25000000  1.0
  Zn  Zn10  1  0.00000279  0.99775671  0.01513040  1.0
  Zn  Zn11  1  0.00000279  0.99775671  0.48486960  1.0
  In  In12  1  0.00000543  0.61233582  0.75000000  1.0
  In  In13  1  0.61979052  0.62075349  0.25000000  1.0
  In  In14  1  0.38020549  0.00094721  0.25000000  1.0
  In  In15  1  0.00000126  0.38172370  0.25000000  1.0
  Bi  Bi16  1  0.38834418  0.38859319  0.75000000  1.0
  Bi  Bi17  1  0.61167028  0.00029613  0.75000000  1.0

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