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LiSi

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-795 · Space group: I4_1/a (#88)

Basic Information

Formula
LiSi
MP-ID
mp-795
Elements
2
Sites
16
Density
1.8769
g/cm³
Volume
247.92
ų
Cell a
5.7269
Å
Cell b
7.1758
Å
Cell c
7.1760
Å
α Angle
80.85
°
β Angle
66.47
°
γ Angle
66.48
°
Space Group
I4_1/a
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.19 4.8778 23.8 (1,0,1)
18.19 4.8773 23.8 (1,1,1)
18.19 4.8769 23.8 (1,1,0)
18.19 4.8767 23.9 (1,0,0)
19.07 4.6530 54.6 (0,1,-1)
19.08 4.6518 54.6 (0,1,1)
26.47 3.3669 99.9 (1,0,2)
26.47 3.3668 2.4 (1,-1,1)
26.48 3.3665 2.4 (1,1,2)
26.48 3.3665 2.4 (1,2,0)
26.48 3.3664 99.8 (1,2,1)
26.48 3.3662 100.0 (1,-1,0)
26.48 3.3661 99.9 (1,1,-1)
26.48 3.3658 2.4 (1,0,-1)
27.10 3.2899 6.4 (0,2,0)
27.11 3.2896 6.4 (0,0,2)
34.15 2.6258 9.6 (2,1,2)
34.15 2.6256 9.5 (2,0,1)
34.15 2.6256 9.6 (2,2,1)
34.15 2.6253 9.6 (2,1,0)
36.85 2.4389 5.6 (2,0,2)
36.86 2.4387 5.6 (2,2,2)
36.86 2.4384 5.6 (2,2,0)
36.86 2.4383 5.6 (2,0,0)
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Energy Properties

Formation Energy/atom
-0.16207
eV/atom
Energy/atom
-3.82919
eV/atom
Energy above Hull
0.0123
eV/atom
Uncorrected Energy
-5.8021
eV/atom
Volume/atom
15.49
ų
c/a Ratio
1.2530

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
52.319
GPa
GVRH
36.261
GPa
Young's Modulus E
88.368
GPa
Poisson Ratio ν
0.218
Pugh Ratio K/G
1.443
Vickers Hardness Est.
7.642
GPa
Ductility
Ductile
Anisotropy
0.382
Lame λ
28.145
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.616
Family
Binary Alloy
Matrix Element
Li · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3820
Homogeneous Poisson ν
0.2180
Debye Temperature
580.5
K
Sound Velocity
4,862.3
m/s
Homogeneity
0.2180

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-795
Reference Citation

The crystal structure and related material properties of LiSi were obtained from the Materials Project database (MP-ID: mp-795, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_LiSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.72687887
_cell_length_b   7.17577878
_cell_length_c   7.17599665
_cell_angle_alpha   80.84557317
_cell_angle_beta   66.46799305
_cell_angle_gamma   66.48374506
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSi
_chemical_formula_sum   'Li8 Si8'
_cell_volume   247.91663067
_cell_formula_units_Z   8
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  0.13397084  0.80427291  0.03466865  1.0
  Li  Li1  1  0.16856417  0.46684486  0.80476186  1.0
  Li  Li2  1  0.44058195  0.03285530  0.69510844  1.0
  Li  Li3  1  0.97277446  0.69531455  0.46734005  1.0
  Li  Li4  1  0.86602916  0.19572709  0.96533135  1.0
  Li  Li5  1  0.83143583  0.53315514  0.19523814  1.0
  Li  Li6  1  0.55941805  0.96714470  0.30489156  1.0
  Li  Li7  1  0.02722554  0.30468545  0.53265995  1.0
  Si  Si8  1  0.70561900  0.84220771  0.93619285  1.0
  Si  Si9  1  0.64158552  0.56394345  0.84216977  1.0
  Si  Si10  1  0.04793816  0.93622618  0.65774033  1.0
  Si  Si11  1  0.48409070  0.65777862  0.56373611  1.0
  Si  Si12  1  0.29438100  0.15779129  0.06380715  1.0
  Si  Si13  1  0.35841448  0.43605655  0.15783023  1.0
  Si  Si14  1  0.95206184  0.06377382  0.34225967  1.0
  Si  Si15  1  0.51590930  0.34222138  0.43626389  1.0
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