Zr10ZnAgBi6

High-Entropy Materials HEA

MP-ID: mp-3294235 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Zr10ZnAgBi6

MP-ID

mp-3294235

Elements

Sites

Density

9.6466

g/cm³

Volume

402.70

Å³

Cell a

8.8383

Cell b

8.8383

Cell c

5.9527

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

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 24)

2θ	d (Å)	I	hkl
11.56	7.6542	1.8	(1,0,-1,0)
20.09	4.4192	8.3	(2,-1,-1,0)
23.24	3.8271	10.6	(2,0,-2,0)
25.10	3.5483	53.6	(2,-1,-1,1)
30.02	2.9763	29.9	(0,0,0,2)
30.91	2.8930	2.7	(3,-1,-2,0)
34.47	2.6020	100.0	(3,-1,-2,1)
35.17	2.5514	41.4	(3,-3,0,0)
35.17	2.5514	82.8	(3,0,-3,0)
36.39	2.4686	87.2	(2,-1,-1,2)
36.39	2.4686	43.6	(1,1,-2,2)
38.31	2.3495	6.6	(2,0,-2,2)
42.59	2.1229	3.2	(4,-1,-3,0)
43.63	2.0745	1.6	(3,-1,-2,2)
43.70	2.0715	13.8	(4,-2,-2,1)
45.36	1.9995	15.3	(4,-3,-1,1)
45.36	1.9995	30.7	(4,-1,-3,1)
46.90	1.9371	16.1	(3,0,-3,2)
50.41	1.8101	9.3	(2,-1,-1,3)
51.51	1.7741	10.0	(2,-4,2,2)
51.51	1.7741	20.0	(4,-2,-2,2)
52.08	1.7560	4.7	(5,-2,-3,0)
52.98	1.7283	3.5	(4,-1,-3,2)
54.48	1.6842	11.2	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-0.46355

eV/atom

Energy/atom

-34.28455

eV/atom

Energy above Hull

0.0004

eV/atom

Uncorrected Energy

-34.2845

eV/atom

Volume/atom

22.37

Å³

c/a Ratio

0.6735

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

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

0.6977

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.317%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3246

smaller = more stable mixing

VEC

5.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.770

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfldj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294235

Reference Citation

The crystal structure and related material properties of Zr10ZnAgBi6 were obtained from the Materials Project database (MP-ID: mp-3294235, 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_Zr10ZnAgBi6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.83829768
_cell_length_b   8.83829770
_cell_length_c   5.95268681
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000363
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr10ZnAgBi6
_chemical_formula_sum   'Zr10 Zn1 Ag1 Bi6'
_cell_volume   402.69932346
_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  0.26995153  1.00000000  0.74003163  1.0
  Zr  Zr1  1  0.73004847  0.00000000  0.25996837  1.0
  Zr  Zr2  1  1.00000000  0.26995153  0.74003163  1.0
  Zr  Zr3  1  0.00000000  0.73004847  0.25996837  1.0
  Zr  Zr4  1  0.73004847  0.73004847  0.74003163  1.0
  Zr  Zr5  1  0.26995153  0.26995153  0.25996837  1.0
  Zr  Zr6  1  0.33333300  0.66666700  0.50000000  1.0
  Zr  Zr7  1  0.66666700  0.33333300  0.50000000  1.0
  Zr  Zr8  1  0.66666700  0.33333300  0.00000000  1.0
  Zr  Zr9  1  0.33333300  0.66666700  0.00000000  1.0
  Zn  Zn10  1  0.00000000  0.00000000  0.50000000  1.0
  Ag  Ag11  1  0.00000000  0.00000000  0.00000000  1.0
  Bi  Bi12  1  0.61708544  1.00000000  0.75421978  1.0
  Bi  Bi13  1  0.38291456  0.00000000  0.24578022  1.0
  Bi  Bi14  1  1.00000000  0.61708544  0.75421978  1.0
  Bi  Bi15  1  0.00000000  0.38291456  0.24578022  1.0
  Bi  Bi16  1  0.38291456  0.38291456  0.75421978  1.0
  Bi  Bi17  1  0.61708544  0.61708544  0.24578022  1.0

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