Navigation

HEAS Data Platform · Materials Science Database

LiZnAs

Elasticity Data ELA

MP-ID: mp-9124 · Space group: F-43m (#216)

Basic Information

Formula
LiZnAs
MP-ID
mp-9124
Elements
3
Sites
3
Density
4.7510
g/cm³
Volume
51.47
ų
Cell a
4.1754
Å
Cell b
4.1754
Å
Cell c
4.1754
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
Cubic F
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 21)
2θd (Å)Ihkl
26.14 3.4092 100.0 (0,1,0)
26.14 3.4092 100.0 (1,0,0)
43.34 2.0877 86.4 (1,0,-1)
43.34 2.0877 86.4 (1,-1,0)
51.32 1.7804 30.3 (1,0,2)
51.32 1.7804 53.1 (2,1,0)
51.32 1.7804 7.6 (2,2,1)
62.96 1.4762 27.4 (2,2,0)
69.37 1.3547 3.0 (0,1,-2)
69.37 1.3547 11.9 (1,0,-2)
69.37 1.3547 11.9 (1,3,1)
69.37 1.3547 8.9 (3,2,2)
79.52 1.2053 18.2 (1,0,3)
79.52 1.2053 13.7 (1,3,0)
79.52 1.2053 18.2 (3,2,3)
79.52 1.2053 4.6 (3,3,2)
85.44 1.1364 1.7 (0,0,3)
85.44 1.1364 5.1 (2,0,3)
85.44 1.1364 10.1 (2,3,0)
85.44 1.1364 6.8 (3,2,0)
85.44 1.1364 3.4 (3,3,1)
Get direct link

Energy Properties

Formation Energy/atom
-0.51819
eV/atom
Energy/atom
-3.13112
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.3043
eV/atom
Volume/atom
17.16
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
0.552
eV
Direct Gap
Yes
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
53.606
GPa
GVRH
40.964
GPa
Young's Modulus E
97.944
GPa
Poisson Ratio ν
0.195
Pugh Ratio K/G
1.309
Vickers Hardness Est.
9.812
GPa
Ductility
Ductile
Anisotropy
0.093
Lame λ
26.297
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
0.0930
Homogeneous Poisson ν
0.1950
Debye Temperature
473.9
K
Sound Velocity
3,240.1
m/s
Homogeneity
0.1950

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-9124
Reference Citation

The crystal structure and related material properties of LiZnAs were obtained from the Materials Project database (MP-ID: mp-9124, 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_LiZnAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.17541080
_cell_length_b   4.17541132
_cell_length_c   4.17541176
_cell_angle_alpha   60.00001233
_cell_angle_beta   60.00000821
_cell_angle_gamma   60.00000964
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZnAs
_chemical_formula_sum   'Li1 Zn1 As1'
_cell_volume   51.47340347
_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  0.25000000  0.25000000  0.25000000  1.0
  Zn  Zn1  1  0.75000000  0.75000000  0.75000000  1.0
  As  As2  1  0.00000000  0.00000000  0.00000000  1.0
Get direct link