Navigation

HEAS Data Platform · Materials Science Database

LiZnSb

Elasticity Data ELA

MP-ID: mp-9919 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula
LiZnSb
MP-ID
mp-9919
Elements
3
Sites
6
Density
5.3108
g/cm³
Volume
121.39
ų
Cell a
4.4230
Å
Cell b
4.4230
Å
Cell c
7.1648
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
hP
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)
2θd (Å)Ihkl
23.22 3.8304 100.0 (1,0,-1,0)
24.85 3.5824 67.7 (0,0,0,2)
26.38 3.3780 91.7 (1,0,-1,1)
34.27 2.6164 54.2 (1,0,-1,2)
40.80 2.2115 35.5 (1,1,-2,0)
40.80 2.2115 70.9 (2,-1,-1,0)
44.72 2.0266 94.3 (1,0,-1,3)
47.47 1.9152 14.5 (2,0,-2,0)
48.37 1.8818 21.8 (1,1,-2,2)
48.37 1.8818 43.7 (2,-1,-1,2)
49.25 1.8503 10.9 (2,0,-2,1)
49.25 1.8503 5.5 (2,-2,0,1)
50.98 1.7912 1.5 (0,0,0,4)
54.31 1.6890 9.4 (2,0,-2,2)
54.31 1.6890 4.7 (2,-2,0,2)
56.74 1.6226 1.0 (1,0,-1,4)
62.12 1.4941 34.3 (2,0,-2,3)
64.35 1.4478 3.7 (2,1,-3,0)
64.35 1.4478 7.5 (3,-1,-2,0)
65.81 1.4191 4.5 (2,1,-3,1)
65.81 1.4191 9.1 (3,-1,-2,1)
67.26 1.3919 4.1 (2,-1,-1,4)
70.11 1.3423 8.6 (3,-1,-2,2)
70.11 1.3423 4.3 (3,-2,-1,2)
Get direct link

Energy Properties

Formation Energy/atom
-0.45141
eV/atom
Energy/atom
-12.78595
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.7860
eV/atom
Volume/atom
20.23
ų
c/a Ratio
1.6199

Electronic Properties

Metallic
Non-metal
Band Gap
0.406
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
46.251
GPa
GVRH
25.849
GPa
Young's Modulus E
65.369
GPa
Poisson Ratio ν
0.264
Pugh Ratio K/G
1.789
Vickers Hardness Est.
3.787
GPa
Ductility
Brittle
Anisotropy
0.263
Lame λ
29.018
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2630
Homogeneous Poisson ν
0.2640
Debye Temperature
268.0
K
Sound Velocity
2,453.5
m/s
Homogeneity
0.2640

Related Tasks

Related computation task IDs (4)
aaacaqwt aaaclssg aaadsqsv aaaemdhy

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-9919
Reference Citation

The crystal structure and related material properties of LiZnSb were obtained from the Materials Project database (MP-ID: mp-9919, 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
Raw CIF Data 
# generated using pymatgen
data_LiZnSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.42299786
_cell_length_b   4.42299786
_cell_length_c   7.16481418
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999319
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZnSb
_chemical_formula_sum   'Li2 Zn2 Sb2'
_cell_volume   121.38612629
_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  0.00000000  0.67598323  1.0
  Li  Li1  1  -0.00000000  0.00000000  0.17598323  1.0
  Zn  Zn2  1  0.33333300  0.66666700  0.01132357  1.0
  Zn  Zn3  1  0.66666700  0.33333300  0.51132357  1.0
  Sb  Sb4  1  0.66666700  0.33333300  0.89369220  1.0
  Sb  Sb5  1  0.33333300  0.66666700  0.39369220  1.0
Get direct link