Navigation

HEAS Data Platform · Materials Science Database

Li8ZrO6

Elasticity Data ELA

MP-ID: mp-755225 · Space group: R-3 (#148)

Basic Information

Formula
Li8ZrO6
MP-ID
mp-755225
Elements
3
Sites
15
Density
3.0520
g/cm³
Volume
132.08
ų
Cell a
6.0182
Å
Cell b
6.0182
Å
Cell c
6.0182
Å
α Angle
53.88
°
β Angle
53.88
°
γ Angle
53.88
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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
17.29 5.1291 48.6 (1,1,1)
19.66 4.5145 83.3 (0,1,0)
19.66 4.5145 41.6 (1,0,0)
22.09 4.0247 100.0 (1,1,0)
29.96 2.9825 34.7 (2,1,1)
32.85 2.7264 2.0 (0,1,-1)
32.85 2.7264 4.0 (1,0,-1)
34.80 2.5783 27.8 (2,2,1)
37.35 2.4074 90.5 (2,0,1)
37.35 2.4074 2.0 (2,1,0)
38.58 2.3338 17.3 (1,1,-1)
39.94 2.2573 4.7 (0,2,0)
39.94 2.2573 9.5 (2,0,0)
45.05 2.0123 13.4 (2,2,0)
45.52 1.9929 9.0 (3,2,2)
48.60 1.8733 10.7 (3,1,1)
48.75 1.8680 38.9 (2,3,1)
48.75 1.8680 19.4 (3,2,1)
51.29 1.7813 7.8 (3,3,2)
51.55 1.7730 14.7 (2,-1,0)
51.55 1.7730 1.2 (2,0,-1)
52.64 1.7387 1.7 (1,-1,2)
52.64 1.7387 15.1 (2,1,-1)
53.60 1.7097 4.5 (3,3,3)
Get direct link

Energy Properties

Formation Energy/atom
-2.46285
eV/atom
Energy/atom
-6.02997
eV/atom
Energy above Hull
0.0007
eV/atom
Uncorrected Energy
-7.6105
eV/atom
Volume/atom
8.81
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
4.758
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
93.569
GPa
GVRH
55.213
GPa
Young's Modulus E
138.414
GPa
Poisson Ratio ν
0.253
Pugh Ratio K/G
1.695
Vickers Hardness Est.
8.274
GPa
Ductility
Ductile
Anisotropy
1.005
Lame λ
56.760
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.533
Element Family
Alkali-AlkEarth
Solute Fraction
0.467
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.0050
Homogeneous Poisson ν
0.2530
Debye Temperature
805.3
K
Sound Velocity
4,723.9
m/s
Homogeneity
0.2530

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-755225
Reference Citation

The crystal structure and related material properties of Li8ZrO6 were obtained from the Materials Project database (MP-ID: mp-755225, 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_Li8ZrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01823540
_cell_length_b   6.01823592
_cell_length_c   6.01823596
_cell_angle_alpha   53.87617785
_cell_angle_beta   53.87617253
_cell_angle_gamma   53.87617537
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li8ZrO6
_chemical_formula_sum   'Li8 Zr1 O6'
_cell_volume   132.07531175
_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  0.10388576  0.76750387  0.49457089  1.0
  Li  Li1  1  0.50542911  0.89611424  0.23249613  1.0
  Li  Li2  1  0.23249613  0.50542911  0.89611424  1.0
  Li  Li3  1  0.34477175  0.34477175  0.34477175  1.0
  Li  Li4  1  0.65522825  0.65522825  0.65522825  1.0
  Li  Li5  1  0.76750387  0.49457089  0.10388576  1.0
  Li  Li6  1  0.49457089  0.10388576  0.76750387  1.0
  Li  Li7  1  0.89611424  0.23249613  0.50542911  1.0
  Zr  Zr8  1  -0.00000000  -0.00000000  0.00000000  1.0
  O  O9  1  0.23625372  0.90707846  0.61159870  1.0
  O  O10  1  0.38840130  0.76374628  0.09292154  1.0
  O  O11  1  0.09292154  0.38840130  0.76374628  1.0
  O  O12  1  0.90707846  0.61159870  0.23625372  1.0
  O  O13  1  0.61159870  0.23625372  0.90707846  1.0
  O  O14  1  0.76374628  0.09292154  0.38840130  1.0
Get direct link