Y4In3Au10

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295298 · Space group: Cmce (#64)

Materials Project API

Basic Information

Formula

Y4In3Au10

MP-ID

mp-3295298

Elements

Sites

Density

12.6341

g/cm³

Volume

701.79

Å³

Cell a

8.5647

Cell b

8.5647

Cell c

10.1070

α Angle

90.00

β Angle

90.00

γ Angle

108.81

Space Group

Cmce

Point Group

mmm

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
19.86	4.4708	3.7	(1,1,1)
20.71	4.2886	3.5	(1,0,2)
21.73	4.0902	1.8	(1,-1,2)
21.93	4.0536	1.6	(2,0,0)
22.89	3.8855	12.5	(2,-1,1)
23.65	3.7623	1.3	(2,0,1)
25.09	3.5489	15.7	(1,1,2)
25.58	3.4822	4.4	(2,-2,0)
28.22	3.1620	1.5	(2,0,2)
32.89	2.7231	2.3	(2,1,2)
34.09	2.6302	17.7	(2,-1,3)
34.35	2.6107	18.3	(3,0,1)
34.59	2.5932	7.6	(3,-2,1)
34.62	2.5910	6.3	(2,0,3)
35.53	2.5268	16.6	(0,0,4)
36.03	2.4925	13.6	(2,2,0)
36.14	2.4855	100.0	(3,-1,2)
37.15	2.4200	11.4	(2,2,1)
37.27	2.4123	9.0	(1,0,4)
37.75	2.3831	11.9	(3,0,2)
37.88	2.3753	7.0	(1,-1,4)
38.36	2.3468	6.4	(3,1,0)
38.60	2.3325	14.1	(2,1,3)
38.79	2.3215	12.0	(3,-3,0)

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Energy Properties

Formation Energy/atom

-0.76829

eV/atom

Energy/atom

-39.28827

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.2883

eV/atom

Volume/atom

20.64

Å³

c/a Ratio

1.1801

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0170

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.588

Element Family

5d-TM

Solute Fraction

0.412

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9706

J/mol·K

Ω Parameter

0.2386

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.924%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5605

smaller = more stable mixing

VEC

7.706

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-42.939

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8726

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmsg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295298

Reference Citation

The crystal structure and related material properties of Y4In3Au10 were obtained from the Materials Project database (MP-ID: mp-3295298, 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_Y4In3Au10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.56467625
_cell_length_b   8.56467625
_cell_length_c   10.10701546
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   108.81091340
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4In3Au10
_chemical_formula_sum   'Y8 In6 Au20'
_cell_volume   701.78771631
_cell_formula_units_Z   2
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  0.69836765  0.30163235  0.00000000  1.0
  Y  Y1  1  0.19836765  0.80163235  0.50000000  1.0
  Y  Y2  1  0.80117102  0.80117102  0.29975211  1.0
  Y  Y3  1  0.30117102  0.30117102  0.20024789  1.0
  Y  Y4  1  0.80163235  0.19836765  0.50000000  1.0
  Y  Y5  1  0.30163235  0.69836765  0.00000000  1.0
  Y  Y6  1  0.69882898  0.69882898  0.79975211  1.0
  Y  Y7  1  0.19882898  0.19882898  0.70024789  1.0
  In  In8  1  0.51699260  0.01699260  0.25000000  1.0
  In  In9  1  0.98300740  0.48300740  0.75000000  1.0
  In  In10  1  0.00000000  0.00000000  0.00000000  1.0
  In  In11  1  0.01699260  0.51699260  0.25000000  1.0
  In  In12  1  0.48300740  0.98300740  0.75000000  1.0
  In  In13  1  0.50000000  0.50000000  0.50000000  1.0
  Au  Au14  1  0.15100733  0.43081200  0.48420500  1.0
  Au  Au15  1  0.90234377  0.90234377  0.59658407  1.0
  Au  Au16  1  0.56918800  0.84899267  0.51579500  1.0
  Au  Au17  1  0.88292962  0.16326203  0.20945212  1.0
  Au  Au18  1  0.38292962  0.66326203  0.29054788  1.0
  Au  Au19  1  0.66326203  0.38292962  0.29054788  1.0
  Au  Au20  1  0.40234377  0.40234377  0.90341593  1.0
  Au  Au21  1  0.93081200  0.65100733  0.01579500  1.0
  Au  Au22  1  0.33673797  0.61707038  0.70945212  1.0
  Au  Au23  1  0.34899267  0.06918800  0.98420500  1.0
  Au  Au24  1  0.59765623  0.59765623  0.09658407  1.0
  Au  Au25  1  0.65100733  0.93081200  0.01579500  1.0
  Au  Au26  1  0.09765623  0.09765623  0.40341593  1.0
  Au  Au27  1  0.61707038  0.33673797  0.70945212  1.0
  Au  Au28  1  0.11707038  0.83673797  0.79054788  1.0
  Au  Au29  1  0.06918800  0.34899267  0.98420500  1.0
  Au  Au30  1  0.84899267  0.56918800  0.51579500  1.0
  Au  Au31  1  0.16326203  0.88292962  0.20945212  1.0
  Au  Au32  1  0.43081200  0.15100733  0.48420500  1.0
  Au  Au33  1  0.83673797  0.11707038  0.79054788  1.0

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