LiSn4Au3

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-31301 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

LiSn4Au3

MP-ID

mp-31301

Elements

Sites

Density

9.6883

g/cm³

Volume

367.71

Å³

Cell a

4.5284

Cell b

4.5284

Cell c

20.7053

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

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
8.54	10.3526	13.7	(0,0,0,2)
17.13	5.1763	5.9	(0,0,0,4)
22.67	3.9217	2.5	(0,1,-1,0)
22.67	3.9217	5.0	(1,0,-1,0)
23.08	3.8532	21.9	(0,1,-1,1)
23.08	3.8532	43.7	(1,0,-1,1)
24.27	3.6674	28.3	(0,1,-1,2)
24.27	3.6674	56.5	(1,0,-1,2)
25.82	3.4509	34.3	(0,0,0,6)
26.13	3.4097	3.0	(0,1,-1,3)
26.13	3.4097	6.0	(1,0,-1,3)
28.56	3.1259	9.2	(1,0,-1,4)
31.42	2.8475	20.6	(1,0,-1,5)
34.62	2.5907	2.8	(0,1,-1,6)
34.62	2.5907	5.5	(1,0,-1,6)
34.66	2.5882	3.0	(0,0,0,8)
38.11	2.3615	29.0	(0,1,-1,7)
38.11	2.3615	58.0	(1,0,-1,7)
39.81	2.2642	100.0	(1,1,-2,0)
39.81	2.2642	50.0	(2,-1,-1,0)
40.79	2.2119	1.5	(1,1,-2,2)
41.82	2.1602	24.8	(0,1,-1,8)
41.82	2.1602	49.6	(1,0,-1,8)
43.63	2.0744	2.3	(1,1,-2,4)

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Energy Properties

Formation Energy/atom

-0.28234

eV/atom

Energy/atom

-3.75345

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.9035

eV/atom

Volume/atom

22.98

Å³

c/a Ratio

4.5723

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

62.451

GPa

G_VRH

20.244

GPa

Young's Modulus E

54.810

GPa

Poisson Ratio ν

0.354

Pugh Ratio K/G

3.085

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.032

Lame λ

48.955

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.695

Family

Sn-rich Multi-Component

Matrix Element

Sn · 0.500

Related Tasks

Related computation task IDs (3)

aaacbrwg aaadrjuu aaaelrtx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31301

Reference Citation

The crystal structure and related material properties of LiSn4Au3 were obtained from the Materials Project database (MP-ID: mp-31301, 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_LiSn4Au3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52840099
_cell_length_b   4.52840253
_cell_length_c   20.70527622
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998866
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSn4Au3
_chemical_formula_sum   'Li2 Sn8 Au6'
_cell_volume   367.70675756
_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
  Li  Li0  1  0.66666700  0.33333300  0.71234172  1.0
  Li  Li1  1  0.33333300  0.66666700  0.21234172  1.0
  Sn  Sn2  1  0.00000000  -0.00000000  0.79518957  1.0
  Sn  Sn3  1  -0.00000000  0.00000000  0.29518957  1.0
  Sn  Sn4  1  -0.00000000  0.00000000  0.52994569  1.0
  Sn  Sn5  1  0.00000000  0.00000000  0.02994569  1.0
  Sn  Sn6  1  0.66666700  0.33333300  0.12580941  1.0
  Sn  Sn7  1  0.33333300  0.66666700  0.62580941  1.0
  Sn  Sn8  1  0.66666700  0.33333300  0.40644290  1.0
  Sn  Sn9  1  0.33333300  0.66666700  0.90644290  1.0
  Au  Au10  1  0.66666700  0.33333300  0.84507841  1.0
  Au  Au11  1  0.33333300  0.66666700  0.34507841  1.0
  Au  Au12  1  0.66666700  0.33333300  0.98476816  1.0
  Au  Au13  1  0.33333300  0.66666700  0.48476816  1.0
  Au  Au14  1  -0.00000000  0.00000000  0.66465416  1.0
  Au  Au15  1  0.00000000  -0.00000000  0.16465416  1.0

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