Nd2Al6Si4Au

高熵材料 HEA

MP-ID: mp-3296014 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Nd2Al6Si4Au

MP-ID

mp-3296014

Elements

Sites

Density

4.7639

g/cm³

Volume

264.80

Å³

Cell a

4.2268

Cell b

4.2268

Cell c

17.2881

α Angle

82.98

β Angle

82.98

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

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
5.16	17.1150	44.6	(0,0,1)
15.53	5.7050	50.1	(0,0,3)
20.76	4.2788	11.9	(0,0,4)
24.57	3.6238	38.8	(1,1,0)
25.30	3.5201	8.4	(0,1,-1)
25.30	3.5201	4.2	(1,0,-1)
25.84	3.4480	31.0	(1,0,2)
27.23	3.2753	100.0	(1,0,-2)
28.06	3.1797	5.2	(0,1,3)
28.06	3.1797	2.6	(1,0,3)
31.05	2.8804	8.7	(1,1,-3)
31.36	2.8525	6.8	(0,0,6)
34.62	2.5908	28.7	(1,1,-4)
36.76	2.4450	12.0	(0,0,7)
37.26	2.4131	54.2	(1,0,-5)
41.54	2.1741	7.3	(1,0,-6)
42.24	2.1394	1.3	(0,0,8)
42.79	2.1134	19.9	(1,2,1)
42.79	2.1134	39.7	(1,-1,0)
43.13	2.0975	1.6	(1,2,0)
45.79	1.9818	14.2	(1,2,-2)
45.79	1.9818	7.1	(2,1,-2)
46.13	1.9679	2.3	(1,0,-7)
47.72	1.9059	7.8	(1,1,-7)

Get direct link

Energy Properties

Formation Energy/atom

-0.45610

eV/atom

Energy/atom

-14.67984

eV/atom

Energy above Hull

0.0024

eV/atom

Uncorrected Energy

-14.6798

eV/atom

Volume/atom

20.37

Å³

c/a Ratio

4.0902

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

Al · 0.462

Element Family

PostTransition-Noble

Solute Fraction

0.538

Interstitial Fraction

0.308

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2048

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0167

J/mol·K

Ω Parameter

0.4161

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.436%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3443

smaller = more stable mixing

VEC

3.923

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.144

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8691

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfntu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296014

Reference Citation

The crystal structure and related material properties of Nd2Al6Si4Au were obtained from the Materials Project database (MP-ID: mp-3296014, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Nd2Al6Si4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22675271
_cell_length_b   4.22675339
_cell_length_c   17.28813492
_cell_angle_alpha   82.97835615
_cell_angle_beta   82.97835475
_cell_angle_gamma   59.99999918
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2Al6Si4Au
_chemical_formula_sum   'Nd2 Al6 Si4 Au1'
_cell_volume   264.80257359
_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
  Nd  Nd0  1  0.56592685  0.56592685  0.30221946  1.0
  Nd  Nd1  1  0.43407315  0.43407315  0.69778054  1.0
  Al  Al2  1  0.18489235  0.18489235  0.44532195  1.0
  Al  Al3  1  0.05065919  0.05065919  0.84802144  1.0
  Al  Al4  1  0.81510765  0.81510765  0.55467805  1.0
  Al  Al5  1  0.94934081  0.94934081  0.15197856  1.0
  Al  Al6  1  0.68234350  0.68234350  0.95296851  1.0
  Al  Al7  1  0.31765650  0.31765650  0.04703149  1.0
  Si  Si8  1  0.73188795  0.73188795  0.80433716  1.0
  Si  Si9  1  0.26811205  0.26811205  0.19566284  1.0
  Si  Si10  1  0.13665630  0.13665630  0.59003011  1.0
  Si  Si11  1  0.86334370  0.86334370  0.40996989  1.0
  Au  Au12  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link