Y6IrAu7

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293868 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Y6IrAu7

MP-ID

mp-3293868

Elements

Sites

Density

11.3825

g/cm³

Volume

307.00

Å³

Cell a

8.0104

Cell b

8.0104

Cell c

8.0104

α Angle

114.23

β Angle

114.23

γ Angle

114.23

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
21.48	4.1369	2.6	(1,-1,1)
21.48	4.1369	5.3	(1,1,-1)
22.90	3.8837	13.3	(2,-1,-1)
25.27	3.5239	7.9	(0,1,-2)
25.27	3.5239	19.9	(2,0,-1)
26.50	3.3633	3.4	(2,0,-2)
31.60	2.8315	15.3	(2,-1,-2)
31.60	2.8315	7.6	(2,1,-2)
34.18	2.6232	6.7	(2,0,0)
34.18	2.6232	3.3	(0,2,0)
34.36	2.6097	2.7	(1,1,-3)
34.36	2.6097	5.4	(3,-1,-1)
35.30	2.5425	100.0	(3,-1,-2)
36.77	2.4440	67.7	(2,-1,1)
36.77	2.4440	33.8	(2,1,-1)
36.95	2.4330	24.4	(3,0,-2)
41.54	2.1738	8.8	(3,-1,0)
41.54	2.1738	12.1	(3,0,-1)
41.70	2.1661	1.3	(3,-2,-2)
43.91	2.0618	4.3	(3,-3,1)
43.91	2.0618	8.6	(3,1,-3)
45.90	1.9771	3.1	(3,-2,1)
45.90	1.9771	1.6	(3,1,-2)
46.04	1.9713	6.3	(4,-1,-2)

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Energy Properties

Formation Energy/atom

-0.96385

eV/atom

Energy/atom

-38.70211

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.7021

eV/atom

Volume/atom

21.93

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Au · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8982

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4677

J/mol·K

Ω Parameter

0.1907

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.595%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6379

smaller = more stable mixing

VEC

7.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-64.015

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8176

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkpg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293868

Reference Citation

The crystal structure and related material properties of Y6IrAu7 were obtained from the Materials Project database (MP-ID: mp-3293868, 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…

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Raw CIF Data

# generated using pymatgen
data_Y6IrAu7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.01044200
_cell_length_b   8.01044155
_cell_length_c   8.01044250
_cell_angle_alpha   114.22510242
_cell_angle_beta   114.22509691
_cell_angle_gamma   114.22511224
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y6IrAu7
_chemical_formula_sum   'Y6 Ir1 Au7'
_cell_volume   307.00421337
_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
  Y  Y0  1  0.73881370  0.61726788  0.98968247  1.0
  Y  Y1  1  0.98968247  0.73881370  0.61726788  1.0
  Y  Y2  1  0.61726788  0.98968247  0.73881370  1.0
  Y  Y3  1  0.26118630  0.38273212  0.01031753  1.0
  Y  Y4  1  0.01031753  0.26118630  0.38273212  1.0
  Y  Y5  1  0.38273212  0.01031753  0.26118630  1.0
  Ir  Ir6  1  0.00000000  0.00000000  0.00000000  1.0
  Au  Au7  1  0.56901851  0.23759769  0.07472520  1.0
  Au  Au8  1  0.07472520  0.56901851  0.23759769  1.0
  Au  Au9  1  0.23759769  0.07472520  0.56901851  1.0
  Au  Au10  1  0.43098149  0.76240231  0.92527480  1.0
  Au  Au11  1  0.92527480  0.43098149  0.76240231  1.0
  Au  Au12  1  0.76240231  0.92527480  0.43098149  1.0
  Au  Au13  1  0.50000000  0.50000000  0.50000000  1.0

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