Basic Information
Formula
Li5(Si8Pt5)2
MP-ID
mp-3293551
Elements
3
Sites
31
Density
8.1665
g/cm³
Volume
495.11
ų
Cell a
8.8798
Å
Cell b
8.8798
Å
Cell c
8.8798
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
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) |
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
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.516
Element Family
N/A
Solute Fraction
0.484
Interstitial Fraction
0.516
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.527
Family
Interstitial Alloy
Matrix Element
Si · 0.516
Related Tasks
Related computation task IDs (1)
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
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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
