Zr10Pb7Au

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296548 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Zr10Pb7Au

MP-ID

mp-3296548

Elements

Sites

Density

10.2961

g/cm³

Volume

412.81

Å³

Cell a

8.9034

Cell b

8.9034

Cell c

6.0132

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

Yes

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
11.48	7.7106	6.0	(1,0,-1,0)
23.07	3.8553	6.7	(0,2,-2,0)
23.07	3.8553	13.4	(2,0,-2,0)
24.89	3.5779	30.2	(2,-1,-1,1)
29.71	3.0066	12.7	(0,0,0,2)
31.95	2.8012	5.2	(1,0,-1,2)
34.19	2.6226	49.5	(3,-2,-1,1)
34.19	2.6226	9.9	(3,-1,-2,1)
34.91	2.5702	100.0	(3,0,-3,0)
36.05	2.4916	74.6	(1,1,-2,2)
36.05	2.4916	37.3	(2,-1,-1,2)
40.53	2.2259	1.1	(4,-2,-2,0)
43.23	2.0926	7.1	(3,-1,-2,2)
43.35	2.0874	6.6	(4,-2,-2,1)
44.99	2.0149	10.3	(1,3,-4,1)
44.99	2.0149	20.5	(4,-1,-3,1)
46.48	1.9537	4.9	(3,0,-3,2)
49.90	1.8277	5.3	(2,-1,-1,3)
51.05	1.7890	27.5	(4,-2,-2,2)
51.67	1.7689	6.9	(5,-2,-3,0)
52.51	1.7427	2.5	(1,3,-4,2)
52.51	1.7427	5.1	(4,-1,-3,2)
54.04	1.6970	6.2	(5,-2,-3,1)
54.54	1.6826	2.2	(5,-1,-4,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.43319

eV/atom

Energy/atom

-37.77091

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.7709

eV/atom

Volume/atom

22.93

Å³

c/a Ratio

0.6754

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0694

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000170

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

0.8544

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1036

J/mol·K

Ω Parameter

0.5960

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.329%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5120

smaller = more stable mixing

VEC

4.389

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.759

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7777

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.755

Family

Zr-based Alloy

Matrix Element

Zr · 0.556

Related Tasks

Related computation task IDs (1)

aaahfooi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296548

Reference Citation

The crystal structure and related material properties of Zr10Pb7Au were obtained from the Materials Project database (MP-ID: mp-3296548, 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_Zr10Pb7Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.90343188
_cell_length_b   8.90343248
_cell_length_c   6.01320054
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999778
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr10Pb7Au
_chemical_formula_sum   'Zr10 Pb7 Au1'
_cell_volume   412.81097921
_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  0.66666600  0.33333300  0.00000000  1.0
  Zr  Zr1  1  0.33333300  0.66666600  0.00000000  1.0
  Zr  Zr2  1  0.27607968  0.00000000  0.24528227  1.0
  Zr  Zr3  1  0.00000000  0.27607968  0.24528227  1.0
  Zr  Zr4  1  0.72392032  0.72392032  0.24528227  1.0
  Zr  Zr5  1  0.66666600  0.33333300  0.50000000  1.0
  Zr  Zr6  1  0.33333300  0.66666600  0.50000000  1.0
  Zr  Zr7  1  0.72392132  0.00000000  0.75471873  1.0
  Zr  Zr8  1  0.27607868  0.27607968  0.75471873  1.0
  Zr  Zr9  1  1.00000000  0.72392032  0.75471873  1.0
  Pb  Pb10  1  0.61594144  0.00000000  0.25120951  1.0
  Pb  Pb11  1  0.38405856  0.38405956  0.25120951  1.0
  Pb  Pb12  1  0.00000000  0.61594144  0.25120951  1.0
  Pb  Pb13  1  0.00000000  0.00000000  0.50000000  1.0
  Pb  Pb14  1  0.38405956  0.00000000  0.74879149  1.0
  Pb  Pb15  1  1.00000000  0.38405956  0.74879149  1.0
  Pb  Pb16  1  0.61594144  0.61594144  0.74879149  1.0
  Au  Au17  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link