Ac(InAu)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295430 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

Ac(InAu)3

MP-ID

mp-3295430

Elements

Sites

Density

11.6458

g/cm³

Volume

331.47

Å³

Cell a

4.6685

Cell b

7.7107

Cell c

9.2083

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

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
9.60	9.2083	4.6	(0,0,1)
19.28	4.6041	2.7	(0,0,2)
22.49	3.9531	3.6	(0,1,2)
24.29	3.6638	4.7	(1,1,1)
25.04	3.5562	12.0	(0,2,1)
29.09	3.0694	3.2	(0,0,3)
29.61	3.0168	25.1	(1,1,2)
30.24	2.9559	7.5	(0,2,2)
31.37	2.8518	29.1	(0,1,3)
31.63	2.8290	100.0	(1,2,1)
34.99	2.5647	22.9	(1,0,3)
35.96	2.4974	7.7	(1,2,2)
36.29	2.4756	4.1	(0,3,1)
36.94	2.4336	2.2	(1,1,3)
37.45	2.4013	7.3	(0,2,3)
38.57	2.3342	40.3	(2,0,0)
39.13	2.3021	4.2	(0,0,4)
40.05	2.2516	7.9	(1,3,0)
41.28	2.1871	4.3	(1,3,1)
42.33	2.1354	31.5	(1,2,3)
43.85	2.0647	14.0	(1,0,4)
44.81	2.0227	13.7	(1,3,2)
45.11	2.0100	1.2	(2,1,2)
45.48	1.9944	2.0	(1,1,4)

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Energy Properties

Formation Energy/atom

-0.62361

eV/atom

Energy/atom

-41.78477

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.7848

eV/atom

Volume/atom

23.68

Å³

c/a Ratio

1.9724

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

In · 0.429

Element Family

PostTransition-Noble

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0042

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3493

J/mol·K

Ω Parameter

0.8674

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.827%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5112

smaller = more stable mixing

VEC

6.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.107

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmxi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295430

Reference Citation

The crystal structure and related material properties of Ac(InAu)3 were obtained from the Materials Project database (MP-ID: mp-3295430, 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_Ac(InAu)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66847187
_cell_length_b   7.71072939
_cell_length_c   9.20826237
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac(InAu)3
_chemical_formula_sum   'Ac2 In6 Au6'
_cell_volume   331.47279697
_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
  Ac  Ac0  1  0.00000000  0.50000000  0.27521994  1.0
  Ac  Ac1  1  0.50000000  0.00000000  0.72478006  1.0
  In  In2  1  0.50000000  0.50000000  0.63306970  1.0
  In  In3  1  0.00000000  0.30230789  0.88672577  1.0
  In  In4  1  0.00000000  0.69769211  0.88672577  1.0
  In  In5  1  0.50000000  0.80230789  0.11327423  1.0
  In  In6  1  0.00000000  0.00000000  0.36693030  1.0
  In  In7  1  0.50000000  0.19769211  0.11327423  1.0
  Au  Au8  1  0.00000000  0.73698529  0.59115119  1.0
  Au  Au9  1  0.50000000  0.50000000  0.94465228  1.0
  Au  Au10  1  0.00000000  0.26301471  0.59115119  1.0
  Au  Au11  1  0.50000000  0.76301471  0.40884881  1.0
  Au  Au12  1  0.00000000  0.00000000  0.05534772  1.0
  Au  Au13  1  0.50000000  0.23698529  0.40884881  1.0

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