Sr4GaSi7Au20

高熵材料 HEA

MP-ID: mp-3296148 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Sr4GaSi7Au20

MP-ID

mp-3296148

Elements

Sites

Density

12.0246

g/cm³

Volume

629.18

Å³

Cell a

7.0029

Cell b

8.9650

Cell c

10.0226

α Angle

89.30

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
15.44	5.7404	30.1	(1,0,1)
17.70	5.0109	8.5	(0,0,2)
18.29	4.8496	5.0	(1,1,1)
18.41	4.8189	3.8	(1,1,-1)
19.81	4.4821	14.3	(0,2,0)
20.20	4.3968	17.0	(0,1,2)
20.41	4.3514	17.3	(0,1,-2)
21.62	4.1103	4.9	(0,2,1)
21.82	4.0731	4.4	(0,2,-1)
23.57	3.7751	1.3	(1,2,0)
23.90	3.7237	17.2	(1,1,2)
24.08	3.6960	15.9	(1,1,-2)
25.30	3.5209	1.2	(1,2,-1)
25.44	3.5015	30.1	(2,0,0)
26.52	3.3611	1.5	(0,2,2)
26.85	3.3207	2.4	(0,2,-2)
28.40	3.1429	6.6	(0,1,3)
28.63	3.1179	5.4	(0,1,-3)
29.48	3.0302	4.7	(1,2,2)
29.63	3.0151	24.2	(1,0,3)
29.78	3.0004	2.4	(1,2,-2)
31.13	2.8731	1.1	(0,3,1)
31.16	2.8702	6.9	(2,0,2)
31.19	2.8674	1.7	(1,1,3)

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Energy Properties

Formation Energy/atom

-0.42288

eV/atom

Energy/atom

-36.20853

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.2085

eV/atom

Volume/atom

19.66

Å³

c/a Ratio

1.4312

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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

Au · 0.625

Element Family

5d-TM

Solute Fraction

0.375

Interstitial Fraction

0.219

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9944

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2678

J/mol·K

Ω Parameter

1.0626

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.244%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5399

smaller = more stable mixing

VEC

8.094

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.468

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7173

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnyy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296148

Reference Citation

The crystal structure and related material properties of Sr4GaSi7Au20 were obtained from the Materials Project database (MP-ID: mp-3296148, 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_Sr4GaSi7Au20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.00294008
_cell_length_b   8.96495120
_cell_length_c   10.02259801
_cell_angle_alpha   89.30163559
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr4GaSi7Au20
_chemical_formula_sum   'Sr4 Ga1 Si7 Au20'
_cell_volume   629.18214646
_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
  Sr  Sr0  1  0.25000000  0.25192963  0.12041931  1.0
  Sr  Sr1  1  0.25000000  0.75131327  0.37968669  1.0
  Sr  Sr2  1  0.75000000  0.75105047  0.88012131  1.0
  Sr  Sr3  1  0.75000000  0.24561756  0.62189750  1.0
  Ga  Ga4  1  0.25000000  0.04665518  0.62654358  1.0
  Si  Si5  1  0.25000000  0.54262681  0.86832272  1.0
  Si  Si6  1  0.75000000  0.95433360  0.36196096  1.0
  Si  Si7  1  0.75000000  0.46110397  0.13573599  1.0
  Si  Si8  1  0.25000000  0.31898138  0.46442452  1.0
  Si  Si9  1  0.25000000  0.83128753  0.04031856  1.0
  Si  Si10  1  0.75000000  0.66980369  0.53809920  1.0
  Si  Si11  1  0.75000000  0.17002950  0.95789984  1.0
  Au  Au12  1  0.04645323  0.09481843  0.38927272  1.0
  Au  Au13  1  0.44973136  0.59875157  0.10934280  1.0
  Au  Au14  1  0.55256711  0.89689029  0.60955336  1.0
  Au  Au15  1  0.94892165  0.40471319  0.89324393  1.0
  Au  Au16  1  0.94743289  0.89689029  0.60955336  1.0
  Au  Au17  1  0.55107835  0.40471319  0.89324393  1.0
  Au  Au18  1  0.45354677  0.09481843  0.38927272  1.0
  Au  Au19  1  0.05026864  0.59875157  0.10934280  1.0
  Au  Au20  1  0.03217152  0.06776396  0.86025119  1.0
  Au  Au21  1  0.46859158  0.56908985  0.63815816  1.0
  Au  Au22  1  0.53226648  0.93602623  0.13602165  1.0
  Au  Au23  1  0.97165303  0.43031256  0.36494073  1.0
  Au  Au24  1  0.96773352  0.93602623  0.13602165  1.0
  Au  Au25  1  0.52834697  0.43031256  0.36494073  1.0
  Au  Au26  1  0.46782848  0.06776396  0.86025119  1.0
  Au  Au27  1  0.03140842  0.56908985  0.63815816  1.0
  Au  Au28  1  0.25000000  0.31146338  0.70627176  1.0
  Au  Au29  1  0.25000000  0.80246918  0.80074081  1.0
  Au  Au30  1  0.75000000  0.69377731  0.29847387  1.0
  Au  Au31  1  0.75000000  0.20082537  0.19751829  1.0

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