Li13Si4

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-672287 · Space group: Pbam (#55)

Materials Project API

Basic Information

Formula

Li13Si4

MP-ID

mp-672287

Elements

Sites

Density

1.2849

g/cm³

Volume

523.61

Å³

Cell a

4.4139

Cell b

7.9036

Cell c

15.0094

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbam

Point Group

mmm

Crystal System

Orthorhombic

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
11.79	7.5047	5.1	(0,0,2)
12.66	6.9933	19.5	(0,1,1)
16.29	5.4422	1.9	(0,1,2)
21.02	4.2273	60.1	(0,1,3)
22.50	3.9518	24.4	(0,2,0)
23.28	3.8216	44.2	(0,2,1)
23.38	3.8046	40.3	(1,0,2)
23.71	3.7524	12.8	(0,0,4)
23.84	3.7326	100.0	(1,1,1)
25.99	3.4281	30.3	(1,1,2)
26.29	3.3897	12.8	(0,1,4)
28.79	3.1011	8.6	(0,2,3)
29.25	3.0530	8.4	(1,1,3)
30.95	2.8891	1.4	(1,2,1)
31.29	2.8589	1.1	(1,0,4)
31.89	2.8063	4.0	(0,1,5)
32.67	2.7408	6.9	(1,2,2)
35.37	2.5374	3.4	(1,2,3)
40.32	2.2369	5.3	(1,3,1)
40.89	2.2069	45.3	(2,0,0)
41.49	2.1763	64.3	(1,0,6)
41.70	2.1659	88.9	(1,3,2)
41.90	2.1562	39.9	(0,3,4)
42.98	2.1046	1.5	(2,1,1)

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Energy Properties

Formation Energy/atom

-0.23409

eV/atom

Energy/atom

-2.97040

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-4.1718

eV/atom

Volume/atom

15.40

Å³

c/a Ratio

3.4005

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

32.333

GPa

G_VRH

28.036

GPa

Young's Modulus E

65.249

GPa

Poisson Ratio ν

0.164

Pugh Ratio K/G

1.153

Vickers Hardness Est.

8.898

GPa

Ductility

Ductile

Anisotropy

0.191

Lame λ

13.642

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.765

Element Family

N/A

Solute Fraction

0.235

Interstitial Fraction

0.235

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.722

Family

Binary Alloy

Matrix Element

Li · 0.765

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1910

Homogeneous Poisson ν

0.1640

Debye Temperature

614.6

Sound Velocity

5,137.5

m/s

Homogeneity

0.1640

Related Tasks

Related computation task IDs (2)

aaacbtju aaaeksqc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672287

Reference Citation

The crystal structure and related material properties of Li13Si4 were obtained from the Materials Project database (MP-ID: mp-672287, 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_Li13Si4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.41386677
_cell_length_b   7.90356186
_cell_length_c   15.00943456
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li13Si4
_chemical_formula_sum   'Li26 Si8'
_cell_volume   523.60816304
_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  -0.00000000  0.76793958  0.15521194  1.0
  Li  Li1  1  0.00000000  0.34708277  0.52503682  1.0
  Li  Li2  1  -0.00000000  0.15291723  0.02503682  1.0
  Li  Li3  1  0.50000000  0.75730703  0.40434278  1.0
  Li  Li4  1  0.00000000  0.23206042  0.84478806  1.0
  Li  Li5  1  -0.00000000  0.40627359  0.69357140  1.0
  Li  Li6  1  -0.00000000  0.90627359  0.80642860  1.0
  Li  Li7  1  0.50000000  0.59158420  0.74461689  1.0
  Li  Li8  1  0.50000000  0.90652597  0.60672914  1.0
  Li  Li9  1  -0.00000000  0.73206042  0.65521194  1.0
  Li  Li10  1  0.50000000  0.24269297  0.59565722  1.0
  Li  Li11  1  0.50000000  0.25730703  0.09565722  1.0
  Li  Li12  1  0.50000000  0.09347403  0.39327086  1.0
  Li  Li13  1  0.50000000  0.74269297  0.90434278  1.0
  Li  Li14  1  0.50000000  0.09158420  0.75538311  1.0
  Li  Li15  1  -0.00000000  0.26793958  0.34478806  1.0
  Li  Li16  1  0.50000000  0.40841580  0.25538311  1.0
  Li  Li17  1  -0.00000000  0.00000000  0.50000000  1.0
  Li  Li18  1  0.00000000  0.09372641  0.19357140  1.0
  Li  Li19  1  0.50000000  0.40652597  0.89327086  1.0
  Li  Li20  1  0.00000000  0.65291823  0.47496318  1.0
  Li  Li21  1  -0.00000000  0.84708177  0.97496318  1.0
  Li  Li22  1  0.50000000  0.90841580  0.24461689  1.0
  Li  Li23  1  -0.00000000  0.50000000  -0.00000000  1.0
  Li  Li24  1  0.50000000  0.59347403  0.10672914  1.0
  Li  Li25  1  -0.00000000  0.59372641  0.30642860  1.0
  Si  Si26  1  0.50000000  0.92721748  0.06868355  1.0
  Si  Si27  1  -0.00000000  0.58384910  0.83974371  1.0
  Si  Si28  1  -0.00000000  0.41615090  0.16025629  1.0
  Si  Si29  1  0.50000000  0.57278252  0.56868355  1.0
  Si  Si30  1  -0.00000000  0.08384910  0.66025629  1.0
  Si  Si31  1  0.50000000  0.42721748  0.43131645  1.0
  Si  Si32  1  0.50000000  0.07278252  0.93131645  1.0
  Si  Si33  1  0.00000000  0.91615090  0.33974371  1.0

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