Zr10AlSn6Au

高熵材料 HEA

MP-ID: mp-3295911 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Zr10AlSn6Au

MP-ID

mp-3295911

Elements

Sites

Density

7.8583

g/cm³

Volume

390.59

Å³

Cell a

8.7323

Cell b

8.7323

Cell c

5.9147

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
11.70	7.5624	1.4	(1,0,-1,0)
14.98	5.9147	2.5	(0,0,0,1)
19.05	4.6590	9.7	(1,0,-1,1)
23.53	3.7812	3.0	(2,0,-2,0)
25.36	3.5128	9.4	(2,-1,-1,1)
28.01	3.1858	4.9	(2,0,-2,1)
30.22	2.9574	9.8	(0,0,0,2)
31.29	2.8583	1.3	(3,-1,-2,0)
34.86	2.5736	63.9	(3,-1,-2,1)
35.62	2.5208	84.5	(3,0,-3,0)
36.70	2.4486	100.0	(2,-1,-1,2)
38.83	2.3190	1.1	(3,0,-3,1)
41.36	2.1831	1.3	(4,-2,-2,0)
44.06	2.0553	3.1	(3,-1,-2,2)
44.22	2.0480	3.8	(4,-2,-2,1)
45.91	1.9768	22.3	(4,-1,-3,1)
47.39	1.9184	2.4	(3,0,-3,2)
47.67	1.9078	1.3	(1,0,-1,3)
48.13	1.8906	1.6	(4,0,-4,0)
50.81	1.7969	1.5	(2,-1,-1,3)
52.07	1.7564	25.4	(4,-2,-2,2)
52.76	1.7349	1.2	(5,-2,-3,0)
55.17	1.6648	10.1	(5,-2,-3,1)
55.70	1.6503	1.2	(1,4,-5,0)

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Energy Properties

Formation Energy/atom

-0.67024

eV/atom

Energy/atom

-24.74202

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.7420

eV/atom

Volume/atom

21.70

Å³

c/a Ratio

0.6773

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.556

Element Family

4d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

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

0.2685

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.753%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3637

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-46.359

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnpv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295911

Reference Citation

The crystal structure and related material properties of Zr10AlSn6Au were obtained from the Materials Project database (MP-ID: mp-3295911, 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_Zr10AlSn6Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.73231551
_cell_length_b   8.73231596
_cell_length_c   5.91474231
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999828
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr10AlSn6Au
_chemical_formula_sum   'Zr10 Al1 Sn6 Au1'
_cell_volume   390.59378441
_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  0.33333300  0.66666700  0.00000000  1.0
  Zr  Zr1  1  0.66666700  0.33333300  0.50000000  1.0
  Zr  Zr2  1  0.66666700  0.33333300  0.00000000  1.0
  Zr  Zr3  1  0.33333300  0.66666700  0.50000000  1.0
  Zr  Zr4  1  0.27168950  0.00000000  0.25665559  1.0
  Zr  Zr5  1  0.27168950  0.27168950  0.74334441  1.0
  Zr  Zr6  1  1.00000000  0.72831050  0.74334441  1.0
  Zr  Zr7  1  0.00000000  0.27168950  0.25665559  1.0
  Zr  Zr8  1  0.72831050  0.72831050  0.25665559  1.0
  Zr  Zr9  1  0.72831050  0.00000000  0.74334441  1.0
  Al  Al10  1  0.00000000  0.00000000  0.50000000  1.0
  Sn  Sn11  1  0.61513638  0.00000000  0.24800638  1.0
  Sn  Sn12  1  0.61513638  0.61513638  0.75199362  1.0
  Sn  Sn13  1  1.00000000  0.38486362  0.75199362  1.0
  Sn  Sn14  1  0.00000000  0.61513638  0.24800638  1.0
  Sn  Sn15  1  0.38486362  0.38486362  0.24800638  1.0
  Sn  Sn16  1  0.38486362  0.00000000  0.75199362  1.0
  Au  Au17  1  0.00000000  0.00000000  0.00000000  1.0

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