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Li3Sb

Elasticity Data ELA

MP-ID: mp-7955 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Li3Sb
MP-ID
mp-7955
Elements
2
Sites
8
Density
3.0165
g/cm³
Volume
156.98
ų
Cell a
4.6723
Å
Cell b
4.6723
Å
Cell c
8.3032
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
Yes
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
21.40 4.1516 51.2 (0,0,0,2)
21.97 4.0464 11.9 (1,0,-1,0)
21.97 4.0464 23.9 (1,-1,0,0)
24.47 3.6374 50.0 (1,0,-1,1)
24.47 3.6374 100.0 (1,-1,0,1)
30.86 2.8977 23.3 (1,0,-1,2)
38.54 2.3362 42.0 (2,-1,-1,0)
39.45 2.2844 54.7 (1,0,-1,3)
43.60 2.0758 7.6 (0,0,0,4)
44.50 2.0360 29.4 (2,-1,-1,2)
44.50 2.0360 14.7 (1,-2,1,2)
44.80 2.0232 1.8 (2,0,-2,0)
44.80 2.0232 3.6 (2,-2,0,0)
46.18 1.9657 9.0 (2,0,-2,1)
46.18 1.9657 9.0 (2,-2,0,1)
46.18 1.9657 9.0 (0,2,-2,1)
49.34 1.8469 6.0 (1,0,-1,4)
50.16 1.8187 2.0 (2,0,-2,2)
50.16 1.8187 3.9 (2,-2,0,2)
56.33 1.6333 6.3 (2,0,-2,3)
56.33 1.6333 12.7 (2,-2,0,3)
59.58 1.5517 11.9 (2,-1,-1,4)
59.58 1.5517 5.9 (1,-2,1,4)
60.24 1.5363 12.2 (1,0,-1,5)
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Energy Properties

Formation Energy/atom
-0.75211
eV/atom
Energy/atom
-8.96872
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-8.9687
eV/atom
Volume/atom
19.62
ų
c/a Ratio
1.7771

Electronic Properties

Metallic
Non-metal
Band Gap
0.483
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
28.627
GPa
GVRH
24.195
GPa
Young's Modulus E
56.631
GPa
Poisson Ratio ν
0.170
Pugh Ratio K/G
1.183
Vickers Hardness Est.
7.594
GPa
Ductility
Ductile
Anisotropy
0.680
Lame λ
12.497
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.6800
Homogeneous Poisson ν
0.1700
Debye Temperature
344.0
K
Sound Velocity
3,116.9
m/s
Homogeneity
0.1700

Related Tasks

Related computation task IDs (4)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-7955
Reference Citation

The crystal structure and related material properties of Li3Sb were obtained from the Materials Project database (MP-ID: mp-7955, 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_Li3Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67231893
_cell_length_b   4.67231786
_cell_length_c   8.30315915
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999336
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Sb
_chemical_formula_sum   'Li6 Sb2'
_cell_volume   156.97803305
_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  0.33333300  0.66666700  0.91263067  1.0
  Li  Li1  1  0.66666700  0.33333300  0.41263067  1.0
  Li  Li2  1  -0.00000000  -0.00000000  0.25000000  1.0
  Li  Li3  1  -0.00000000  -0.00000000  0.75000000  1.0
  Li  Li4  1  0.33333300  0.66666700  0.58736933  1.0
  Li  Li5  1  0.66666700  0.33333300  0.08736933  1.0
  Sb  Sb6  1  0.66666700  0.33333300  0.75000000  1.0
  Sb  Sb7  1  0.33333300  0.66666700  0.25000000  1.0
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