Li5(Si8Pt5)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293551 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Li5(Si8Pt5)2

MP-ID

mp-3293551

Elements

Sites

Density

8.1665

g/cm³

Volume

495.11

Å³

Cell a

8.8798

Cell b

8.8798

Cell c

8.8798

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

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
12.21	7.2504	16.4	(1,0,0)
14.10	6.2790	34.3	(1,1,0)
20.00	4.4399	27.6	(1,0,-1)
23.50	3.7864	33.0	(1,1,-1)
24.56	3.6252	99.2	(2,0,0)
28.43	3.1395	4.4	(2,2,0)
31.04	2.8810	37.4	(2,0,-1)
31.87	2.8081	1.6	(2,-1,1)
31.87	2.8081	8.0	(2,1,-1)
35.00	2.5634	13.5	(2,-1,-1)
37.20	2.4168	25.5	(3,0,0)
40.64	2.2200	100.0	(2,0,-2)
42.59	2.1227	7.1	(3,1,-1)
43.23	2.0930	10.5	(3,0,-1)
45.69	1.9856	4.9	(3,2,-1)
47.48	1.9151	1.6	(1,-3,1)
47.48	1.9151	7.8	(4,1,0)
48.06	1.8932	31.7	(2,-2,2)
48.06	1.8932	44.3	(4,2,0)
52.00	1.7585	14.9	(3,0,-2)
52.55	1.7415	1.3	(3,-2,1)
52.55	1.7415	6.3	(3,1,-2)
54.70	1.6781	3.0	(4,1,-1)
54.70	1.6781	3.0	(2,1,-3)

Get direct link

Energy Properties

Formation Energy/atom

-0.60517

eV/atom

Energy/atom

-22.12746

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.1275

eV/atom

Volume/atom

15.97

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Si · 0.516

Element Family

Metalloid-Nonmetal

Solute Fraction

0.484

Interstitial Fraction

0.516

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0006

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3191

J/mol·K

Ω Parameter

0.3647

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.662%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4271

smaller = more stable mixing

VEC

5.452

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.551

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9108

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkdb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293551

Reference Citation

The crystal structure and related material properties of Li5(Si8Pt5)2 were obtained from the Materials Project database (MP-ID: mp-3293551, 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_Li5(Si8Pt5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.87983177
_cell_length_b   8.87983191
_cell_length_c   8.87983121
_cell_angle_alpha   60.00000261
_cell_angle_beta   60.00000209
_cell_angle_gamma   60.00000401
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5(Si8Pt5)2
_chemical_formula_sum   'Li5 Si16 Pt10'
_cell_volume   495.10718015
_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
  Li  Li0  1  0.35319288  0.35319288  0.35319288  1.0
  Li  Li1  1  0.94042137  0.35319288  0.35319288  1.0
  Li  Li2  1  0.35319288  0.94042137  0.35319288  1.0
  Li  Li3  1  0.35319288  0.35319288  0.94042137  1.0
  Li  Li4  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si5  1  0.67472876  0.95780433  0.95780433  1.0
  Si  Si6  1  0.57188953  0.57188953  0.28433242  1.0
  Si  Si7  1  0.57188953  0.28433242  0.57188953  1.0
  Si  Si8  1  0.28433242  0.57188953  0.57188953  1.0
  Si  Si9  1  0.57188953  0.57188953  0.57188953  1.0
  Si  Si10  1  0.40966157  0.95780433  0.95780433  1.0
  Si  Si11  1  0.40966157  0.95780433  0.67472876  1.0
  Si  Si12  1  0.40966157  0.67472876  0.95780433  1.0
  Si  Si13  1  0.95780433  0.95780433  0.40966157  1.0
  Si  Si14  1  0.95780433  0.40966157  0.95780433  1.0
  Si  Si15  1  0.95780433  0.95780433  0.67472876  1.0
  Si  Si16  1  0.67472876  0.95780433  0.40966157  1.0
  Si  Si17  1  0.95780433  0.67472876  0.95780433  1.0
  Si  Si18  1  0.95780433  0.40966157  0.67472876  1.0
  Si  Si19  1  0.67472876  0.40966157  0.95780433  1.0
  Si  Si20  1  0.95780433  0.67472876  0.40966157  1.0
  Pt  Pt21  1  0.12341321  0.12341321  0.12341321  1.0
  Pt  Pt22  1  0.73301680  0.73301680  0.26698320  1.0
  Pt  Pt23  1  0.26698320  0.26698320  0.73301680  1.0
  Pt  Pt24  1  0.73301680  0.26698320  0.73301680  1.0
  Pt  Pt25  1  0.26698320  0.73301680  0.73301680  1.0
  Pt  Pt26  1  0.73301680  0.26698320  0.26698320  1.0
  Pt  Pt27  1  0.26698320  0.73301680  0.26698320  1.0
  Pt  Pt28  1  0.12341321  0.12341321  0.62976036  1.0
  Pt  Pt29  1  0.12341321  0.62976036  0.12341321  1.0
  Pt  Pt30  1  0.62976036  0.12341321  0.12341321  1.0

Get direct link