Zr10BiPb5Au2

High-Entropy Materials HEA

MP-ID: mp-3294059 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Zr10BiPb5Au2

MP-ID

mp-3294059

Elements

Sites

Density

10.4255

g/cm³

Volume

406.34

Å³

Cell a

8.8618

Cell b

8.8653

Cell c

5.9715

α Angle

90.00

β Angle

90.00

γ Angle

119.99

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
11.52	7.6786	2.9	(0,1,-1,0)
11.53	7.6756	5.9	(1,0,-1,0)
23.17	3.8393	9.0	(0,2,-2,0)
23.18	3.8378	17.5	(2,0,-2,0)
25.02	3.5592	28.7	(1,1,-2,1)
25.02	3.5583	14.4	(2,-1,-1,1)
29.93	2.9858	17.6	(0,0,0,2)
32.17	2.7828	2.1	(0,1,-1,2)
32.17	2.7826	4.2	(1,0,-1,2)
34.36	2.6102	28.2	(1,2,-3,1)
34.36	2.6098	28.6	(2,1,-3,1)
34.37	2.6092	28.7	(3,-1,-2,1)
35.06	2.5595	44.2	(0,3,-3,0)
35.07	2.5585	87.7	(3,0,-3,0)
36.28	2.4764	100.0	(1,1,-2,2)
36.28	2.4761	49.7	(2,-1,-1,2)
40.71	2.2163	1.0	(2,2,-4,0)
43.49	2.0810	3.3	(1,2,-3,2)
43.49	2.0809	3.4	(2,1,-3,2)
43.50	2.0806	3.3	(3,-1,-2,2)
43.56	2.0778	7.0	(2,2,-4,1)
43.57	2.0771	3.6	(4,-2,-2,1)
45.20	2.0059	13.7	(1,3,-4,1)
45.22	2.0054	13.7	(3,1,-4,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.47767

eV/atom

Energy/atom

-37.62188

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.6219

eV/atom

Volume/atom

22.57

Å³

c/a Ratio

0.6739

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0049

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

1.0871

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0379

J/mol·K

Ω Parameter

0.5677

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.685%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5137

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.324

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7842

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkwp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294059

Reference Citation

The crystal structure and related material properties of Zr10BiPb5Au2 were obtained from the Materials Project database (MP-ID: mp-3294059, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Zr10BiPb5Au2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.86182275
_cell_length_b   8.86532540
_cell_length_c   5.97151969
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.98693122
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr10BiPb5Au2
_chemical_formula_sum   'Zr10 Bi1 Pb5 Au2'
_cell_volume   406.34078661
_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  0.33266220  0.66599365  0.99920012  1.0
  Zr  Zr1  1  0.66666955  0.33400635  0.50079988  1.0
  Zr  Zr2  1  0.66666955  0.33400635  0.99920012  1.0
  Zr  Zr3  1  0.33266220  0.66599365  0.50079988  1.0
  Zr  Zr4  1  0.27061464  0.00000000  0.25000000  1.0
  Zr  Zr5  1  0.27144972  0.27156667  0.75000000  1.0
  Zr  Zr6  1  0.99988305  0.72843333  0.75000000  1.0
  Zr  Zr7  1  0.00144677  0.27189049  0.25000000  1.0
  Zr  Zr8  1  0.72955627  0.72810951  0.25000000  1.0
  Zr  Zr9  1  0.72851214  0.00000000  0.75000000  1.0
  Bi  Bi10  1  0.61498885  0.00000000  0.25000000  1.0
  Pb  Pb11  1  0.61604445  0.61609952  0.75000000  1.0
  Pb  Pb12  1  0.99994393  0.38390048  0.75000000  1.0
  Pb  Pb13  1  0.00007024  0.61572161  0.25000000  1.0
  Pb  Pb14  1  0.38434863  0.38427839  0.25000000  1.0
  Pb  Pb15  1  0.38327362  0.00000000  0.75000000  1.0
  Au  Au16  1  0.00060310  0.00000000  0.99943624  1.0
  Au  Au17  1  0.00060310  0.00000000  0.50056376  1.0

Get direct link