Gd2Al6Si4Au

高熵材料 HEA

MP-ID: mp-638442 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Gd2Al6Si4Au

MP-ID

mp-638442

Elements

Sites

Density

5.0104

g/cm³

Volume

260.40

Å³

Cell a

16.9388

Cell b

16.9388

Cell c

16.9388

α Angle

14.36

β Angle

14.36

γ Angle

14.36

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
5.27	16.7614	48.7	(1,1,1)
15.86	5.5871	80.0	(3,3,3)
21.20	4.1904	16.7	(4,4,4)
24.53	3.6296	61.6	(1,1,0)
25.29	3.5212	18.4	(2,1,1)
25.86	3.4459	46.2	(2,2,1)
27.30	3.2668	50.0	(2,2,3)
27.30	3.2668	100.0	(3,2,2)
28.17	3.1680	9.3	(3,2,3)
28.17	3.1680	4.6	(3,3,2)
31.27	2.8609	13.6	(4,4,3)
32.04	2.7936	9.5	(6,6,6)
33.67	2.6616	1.4	(5,4,4)
34.96	2.5663	28.6	(5,4,5)
34.96	2.5663	14.3	(5,5,4)
37.56	2.3945	15.1	(7,7,7)
37.69	2.3866	29.9	(5,5,6)
37.69	2.3866	59.7	(6,5,5)
42.10	2.1462	3.2	(6,6,7)
42.10	2.1462	6.4	(7,6,6)
42.70	2.1177	91.6	(1,0,-1)
43.05	2.1010	2.8	(2,1,0)
43.18	2.0952	2.3	(8,8,8)
45.82	1.9802	23.6	(4,2,3)

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Energy Properties

Formation Energy/atom

-0.40116

eV/atom

Energy/atom

-6.21661

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.2166

eV/atom

Volume/atom

20.03

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.8423

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.053160

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

0.4293

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.449%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3297

smaller = more stable mixing

VEC

3.923

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.255

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8691

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacaxzj aaadvjvk aaaefktg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-638442

Reference Citation

The crystal structure and related material properties of Gd2Al6Si4Au were obtained from the Materials Project database (MP-ID: mp-638442, 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_Gd2Al6Si4Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.93883497
_cell_length_b   16.93883497
_cell_length_c   16.93883580
_cell_angle_alpha   14.36396213
_cell_angle_beta   14.36396213
_cell_angle_gamma   14.36396369
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd2Al6Si4Au
_chemical_formula_sum   'Gd2 Al6 Si4 Au1'
_cell_volume   260.39669943
_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
  Gd  Gd0  1  0.56561600  0.56561600  0.56561600  1.0
  Gd  Gd1  1  0.43438400  0.43438400  0.43438400  1.0
  Al  Al2  1  0.18540800  0.18540800  0.18540800  1.0
  Al  Al3  1  0.05240800  0.05240800  0.05240800  1.0
  Al  Al4  1  0.81459200  0.81459200  0.81459200  1.0
  Al  Al5  1  0.94759200  0.94759200  0.94759200  1.0
  Al  Al6  1  0.68330600  0.68330600  0.68330600  1.0
  Al  Al7  1  0.31669400  0.31669400  0.31669400  1.0
  Si  Si8  1  0.73387500  0.73387500  0.73387500  1.0
  Si  Si9  1  0.26612500  0.26612500  0.26612500  1.0
  Si  Si10  1  0.13543300  0.13543300  0.13543300  1.0
  Si  Si11  1  0.86456700  0.86456700  0.86456700  1.0
  Au  Au12  1  0.00000000  0.00000000  0.00000000  1.0

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