Zr10Zn2(InBi)3

High-Entropy Materials HEA

MP-ID: mp-3296087 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Zr10Zn2(InBi)3

MP-ID

mp-3296087

Elements

Sites

Density

8.4911

g/cm³

Volume

393.95

Å³

Cell a

8.7807

Cell b

8.7665

Cell c

5.9129

α Angle

90.00

β Angle

90.00

γ Angle

120.05

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
11.64	7.6002	6.8	(1,-1,0)
19.02	4.6668	2.6	(1,-1,1)
19.03	4.6640	8.7	(0,1,1)
20.23	4.3903	1.5	(2,-1,0)
20.26	4.3832	4.1	(1,-2,0)
23.41	3.8001	7.5	(2,-2,0)
23.45	3.7939	1.9	(0,2,0)
25.27	3.5249	13.4	(2,-1,1)
25.29	3.5212	21.0	(1,-2,1)
27.91	3.1968	1.3	(2,-2,1)
30.23	2.9564	31.0	(0,0,2)
31.12	2.8739	2.8	(3,-2,0)
31.16	2.8706	2.8	(2,-3,0)
31.18	2.8686	5.8	(1,-3,0)
32.50	2.7553	1.4	(1,-1,2)
34.71	2.5848	43.1	(3,-2,1)
34.74	2.5824	42.7	(2,-3,1)
34.76	2.5809	43.5	(1,-3,1)
35.43	2.5334	87.4	(3,-3,0)
35.49	2.5293	42.7	(0,3,0)
36.65	2.4523	49.8	(2,-1,2)
36.67	2.4510	100.0	(1,-2,2)
38.58	2.3334	6.7	(2,-2,2)
38.61	2.3320	2.4	(0,2,2)

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Energy Properties

Formation Energy/atom

-0.47724

eV/atom

Energy/atom

-27.61956

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.6196

eV/atom

Volume/atom

21.89

Å³

c/a Ratio

0.6734

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

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

1.1679

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7102

J/mol·K

Ω Parameter

0.7400

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.662%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2713

smaller = more stable mixing

VEC

4.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.654

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8425

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnwp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296087

Reference Citation

The crystal structure and related material properties of Zr10Zn2(InBi)3 were obtained from the Materials Project database (MP-ID: mp-3296087, 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_Zr10Zn2(InBi)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.78064923
_cell_length_b   8.76645056
_cell_length_c   5.91285781
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.05359243
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr10Zn2(InBi)3
_chemical_formula_sum   'Zr10 Zn2 In3 Bi3'
_cell_volume   393.95235055
_cell_formula_units_Z   1
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  0.33454381  0.66653820  0.99774688  1.0
  Zr  Zr1  1  0.66800661  0.33346180  0.50225312  1.0
  Zr  Zr2  1  0.66800661  0.33346180  0.99774688  1.0
  Zr  Zr3  1  0.33454381  0.66653820  0.50225312  1.0
  Zr  Zr4  1  0.26148627  0.00000000  0.25000000  1.0
  Zr  Zr5  1  0.26566121  0.26760295  0.75000000  1.0
  Zr  Zr6  1  0.99805827  0.73239705  0.75000000  1.0
  Zr  Zr7  1  0.99683083  0.25946010  0.25000000  1.0
  Zr  Zr8  1  0.73737073  0.74053990  0.25000000  1.0
  Zr  Zr9  1  0.73398734  0.00000000  0.75000000  1.0
  Zn  Zn10  1  0.99690822  0.00000000  0.99279266  1.0
  Zn  Zn11  1  0.99690822  0.00000000  0.50720734  1.0
  In  In12  1  0.61456105  0.00000000  0.25000000  1.0
  In  In13  1  0.61848963  0.61773657  0.75000000  1.0
  In  In14  1  0.00075307  0.38226343  0.75000000  1.0
  Bi  Bi15  1  0.99976843  0.61180241  0.25000000  1.0
  Bi  Bi16  1  0.38796502  0.38819759  0.25000000  1.0
  Bi  Bi17  1  0.38614988  0.00000000  0.75000000  1.0

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