LuInAu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1091370 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

LuInAu

MP-ID

mp-1091370

Elements

Sites

Density

12.3685

g/cm³

Volume

196.05

Å³

Cell a

7.5726

Cell b

7.5726

Cell c

3.9476

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

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
23.50	3.7863	4.8	(1,1,-2,0)
23.50	3.7863	9.6	(2,-1,-1,0)
26.35	3.3822	11.0	(1,0,-1,1)
27.20	3.2791	5.1	(2,0,-2,0)
32.77	2.7326	28.8	(1,1,-2,1)
32.77	2.7326	57.5	(2,-1,-1,1)
35.59	2.5224	100.0	(2,0,-2,1)
36.24	2.4787	10.6	(2,1,-3,0)
36.24	2.4787	21.1	(3,-1,-2,0)
41.30	2.1860	35.1	(3,0,-3,0)
41.30	2.1860	17.5	(3,-3,0,0)
43.09	2.0992	25.0	(3,-1,-2,1)
43.09	2.0992	12.5	(3,-2,-1,1)
45.98	1.9738	26.7	(0,0,0,2)
48.06	1.8932	2.7	(2,2,-4,0)
48.06	1.8932	5.4	(4,-2,-2,0)
50.15	1.8189	3.5	(3,1,-4,0)
50.15	1.8189	7.1	(4,-1,-3,0)
52.27	1.7503	3.7	(2,-1,-1,2)
53.70	1.7070	3.9	(4,-2,-2,1)
54.24	1.6911	1.6	(2,0,-2,2)
55.64	1.6520	10.7	(4,-1,-3,1)
56.10	1.6395	1.3	(4,0,-4,0)
59.90	1.5441	14.5	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

-0.82962

eV/atom

Energy/atom

-37.91077

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.9108

eV/atom

Volume/atom

21.78

Å³

c/a Ratio

0.5213

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Lu · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

2.0402

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.111%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5218

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.509

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadncty aaadsmhp aaaembrz aaaeuavy aaafskfe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1091370

Reference Citation

The crystal structure and related material properties of LuInAu were obtained from the Materials Project database (MP-ID: mp-1091370, 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_LuInAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.57263583
_cell_length_b   7.57263583
_cell_length_c   3.94763836
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999314
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuInAu
_chemical_formula_sum   'Lu3 In3 Au3'
_cell_volume   196.04788739
_cell_formula_units_Z   3
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
  Lu  Lu0  1  0.40421757  1.00000000  0.50000000  1.0
  Lu  Lu1  1  1.00000000  0.40421757  0.50000000  1.0
  Lu  Lu2  1  0.59578243  0.59578243  0.50000000  1.0
  In  In3  1  0.73822875  0.00000000  -0.00000000  1.0
  In  In4  1  0.00000000  0.73822875  0.00000000  1.0
  In  In5  1  0.26177125  0.26177125  -0.00000000  1.0
  Au  Au6  1  0.33333300  0.66666700  0.00000000  1.0
  Au  Au7  1  0.66666700  0.33333300  0.00000000  1.0
  Au  Au8  1  0.00000000  -0.00000000  0.50000000  1.0

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