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LiLuO2

Elasticity Data ELA

MP-ID: mp-754537 · Space group: R-3m (#166)

Basic Information

Formula
LiLuO2
MP-ID
mp-754537
Elements
3
Sites
4
Density
7.6040
g/cm³
Volume
46.71
ų
Cell a
5.3758
Å
Cell b
5.3758
Å
Cell c
5.3758
Å
α Angle
35.46
°
β Angle
35.46
°
γ Angle
35.46
°
Space Group
R-3m
Point Group
-3m
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
17.62 5.0325 100.0 (1,1,1)
32.12 2.7865 43.6 (1,0,0)
32.12 2.7865 21.8 (0,0,1)
33.77 2.6542 28.8 (1,0,1)
33.77 2.6542 14.4 (1,1,0)
35.68 2.5163 12.6 (2,2,2)
39.76 2.2669 39.0 (2,1,1)
39.76 2.2669 19.5 (1,1,2)
43.80 2.0669 17.7 (2,1,2)
43.80 2.0669 8.9 (2,2,1)
53.37 1.7166 17.5 (3,2,2)
54.72 1.6775 4.4 (3,3,3)
56.19 1.6369 6.9 (1,-1,0)
56.19 1.6369 13.8 (1,0,-1)
58.78 1.5710 17.7 (3,3,2)
59.37 1.5566 8.1 (2,0,1)
59.37 1.5566 8.1 (2,1,0)
59.37 1.5566 8.1 (1,0,2)
66.21 1.4114 5.6 (1,-1,1)
66.21 1.4114 2.8 (1,1,-1)
67.19 1.3933 4.5 (2,0,0)
67.19 1.3933 2.3 (0,0,2)
68.37 1.3721 4.3 (3,1,2)
68.37 1.3721 8.6 (3,2,1)
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Energy Properties

Formation Energy/atom
-3.31742
eV/atom
Energy/atom
-7.39905
eV/atom
Energy above Hull
0.0684
eV/atom
Uncorrected Energy
-7.0556
eV/atom
Volume/atom
11.68
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
4.774
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
96.985
GPa
GVRH
46.120
GPa
Young's Modulus E
119.429
GPa
Poisson Ratio ν
0.295
Pugh Ratio K/G
2.103
Vickers Hardness Est.
4.883
GPa
Ductility
Brittle
Anisotropy
4.948
Lame λ
66.238
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
4.9480
Homogeneous Poisson ν
0.2950
Debye Temperature
1,130.8
K
Sound Velocity
2,749.0
m/s
Homogeneity
0.2950

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-754537
Reference Citation

The crystal structure and related material properties of LiLuO2 were obtained from the Materials Project database (MP-ID: mp-754537, 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_LiLuO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37577809
_cell_length_b   5.37577809
_cell_length_c   5.37577783
_cell_angle_alpha   35.45602002
_cell_angle_beta   35.45602002
_cell_angle_gamma   35.45602664
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLuO2
_chemical_formula_sum   'Li1 Lu1 O2'
_cell_volume   46.71221071
_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  0.00000000  0.00000000  0.00000000  1.0
  Lu  Lu1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.24388700  0.24388700  0.24388700  1.0
  O  O3  1  0.75611300  0.75611300  0.75611300  1.0
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