U2Al3Au

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293926 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

U2Al3Au

MP-ID

mp-3293926

Elements

Sites

Density

10.9050

g/cm³

Volume

229.62

Å³

Cell a

5.6436

Cell b

5.6436

Cell c

8.3245

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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
21.08	4.2148	79.5	(1,0,-1,1)
21.35	4.1623	25.3	(0,0,0,2)
28.16	3.1689	11.5	(1,0,-1,2)
31.71	2.8218	50.0	(2,-1,-1,0)
31.71	2.8218	100.0	(1,1,-2,0)
37.26	2.4131	83.4	(1,0,-1,3)
38.39	2.3448	26.4	(2,0,-2,1)
38.39	2.3448	13.2	(0,2,-2,1)
38.55	2.3357	46.1	(2,-1,-1,2)
38.55	2.3357	23.0	(1,1,-2,2)
42.92	2.1074	8.3	(2,0,-2,2)
47.48	1.9148	36.5	(1,0,-1,4)
49.71	1.8340	22.3	(2,0,-2,3)
50.61	1.8034	5.9	(3,-1,-2,1)
50.61	1.8034	8.8	(2,1,-3,1)
50.61	1.8034	2.9	(1,2,-3,1)
54.33	1.6885	1.1	(3,-1,-2,2)
54.33	1.6885	2.2	(2,1,-3,2)
54.81	1.6749	4.7	(2,-1,-1,4)
56.48	1.6292	10.1	(3,-3,0,0)
56.48	1.6292	10.1	(3,0,-3,0)
56.48	1.6292	10.1	(0,3,-3,0)
58.23	1.5844	5.1	(2,-2,0,4)
58.23	1.5844	10.1	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

-0.41307

eV/atom

Energy/atom

-38.85729

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.8573

eV/atom

Volume/atom

19.13

Å³

c/a Ratio

1.4750

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.2711

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.036020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

1.0433

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.732%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3945

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkrm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293926

Reference Citation

The crystal structure and related material properties of U2Al3Au were obtained from the Materials Project database (MP-ID: mp-3293926, 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_U2Al3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64363892
_cell_length_b   5.64363816
_cell_length_c   8.32453716
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001028
_symmetry_Int_Tables_number   1
_chemical_formula_structural   U2Al3Au
_chemical_formula_sum   'U4 Al6 Au2'
_cell_volume   229.61965721
_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
  U  U0  1  0.33333300  0.66666700  0.40424755  1.0
  U  U1  1  0.66666700  0.33333300  0.90424755  1.0
  U  U2  1  0.66666700  0.33333300  0.59575245  1.0
  U  U3  1  0.33333300  0.66666700  0.09575245  1.0
  Al  Al4  1  0.65893647  0.82946824  0.75000000  1.0
  Al  Al5  1  0.34106353  0.17053176  0.25000000  1.0
  Al  Al6  1  0.17053176  0.34106353  0.75000000  1.0
  Al  Al7  1  0.82946824  0.17053176  0.25000000  1.0
  Al  Al8  1  0.82946824  0.65893647  0.25000000  1.0
  Al  Al9  1  0.17053176  0.82946824  0.75000000  1.0
  Au  Au10  1  0.00000000  0.00000000  0.50000000  1.0
  Au  Au11  1  0.00000000  0.00000000  0.00000000  1.0

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