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LuAgO2

Elasticity Data ELA

MP-ID: mp-1018025 · Space group: R-3m (#166)

Basic Information

Formula
LuAgO2
MP-ID
mp-1018025
Elements
3
Sites
4
Density
8.5597
g/cm³
Volume
61.08
ų
Cell a
3.3736
Å
Cell b
3.3736
Å
Cell c
6.4955
Å
α Angle
74.95
°
β Angle
74.95
°
γ Angle
60.00
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
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
14.29 6.1966 24.4 (0,0,1)
28.82 3.0983 56.1 (0,0,2)
30.98 2.8862 1.4 (1,1,1)
32.11 2.7872 100.0 (1,1,0)
32.11 2.7872 50.0 (0,1,1)
36.32 2.4735 27.3 (1,1,2)
36.32 2.4735 27.3 (1,0,-1)
36.32 2.4735 27.3 (0,1,-1)
39.22 2.2972 2.8 (1,0,2)
39.22 2.2972 5.7 (1,1,-1)
46.19 1.9652 1.4 (1,1,3)
50.16 1.8187 15.8 (1,0,3)
50.16 1.8187 31.6 (1,1,-2)
54.39 1.6868 12.8 (2,1,1)
54.39 1.6868 25.6 (1,-1,0)
56.54 1.6276 1.5 (2,1,2)
56.54 1.6276 2.9 (1,2,2)
58.88 1.5684 19.1 (1,1,4)
58.88 1.5684 9.6 (0,1,-3)
59.69 1.5492 7.3 (0,0,4)
62.71 1.4815 12.5 (2,1,3)
62.71 1.4815 12.5 (1,2,3)
62.71 1.4815 12.5 (1,2,-1)
64.58 1.4431 12.9 (2,2,2)
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Energy Properties

Formation Energy/atom
-2.70888
eV/atom
Energy/atom
-7.02402
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.4576
eV/atom
Volume/atom
15.27
ų
c/a Ratio
1.9254

Electronic Properties

Metallic
Non-metal
Band Gap
2.161
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
115.236
GPa
GVRH
32.479
GPa
Young's Modulus E
89.069
GPa
Poisson Ratio ν
0.371
Pugh Ratio K/G
3.548
Vickers Hardness Est.
0.482
GPa
Ductility
Brittle
Anisotropy
4.801
Lame λ
93.583
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
4.8010
Homogeneous Poisson ν
0.3710
Debye Temperature
376.6
K
Sound Velocity
2,196.4
m/s
Homogeneity
0.3710

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1018025
Reference Citation

The crystal structure and related material properties of LuAgO2 were obtained from the Materials Project database (MP-ID: mp-1018025, 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_LuAgO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37360532
_cell_length_b   3.37360426
_cell_length_c   6.49553494
_cell_angle_alpha   74.94853532
_cell_angle_beta   74.94853676
_cell_angle_gamma   59.99999057
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuAgO2
_chemical_formula_sum   'Lu1 Ag1 O2'
_cell_volume   61.07656884
_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
  Lu  Lu0  1  0.50000000  0.50000000  0.50000000  1.0
  Ag  Ag1  1  0.00000000  0.00000000  0.00000000  1.0
  O  O2  1  0.88889907  0.88889907  0.33330078  1.0
  O  O3  1  0.11110093  0.11110093  0.66669922  1.0
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