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Li2PdO3

Elasticity Data ELA

MP-ID: mp-760483 · Space group: C2/m (#12)

Basic Information

Formula
Li2PdO3
MP-ID
mp-760483
Elements
3
Sites
12
Density
5.2037
g/cm³
Volume
107.41
ų
Cell a
5.1008
Å
Cell b
5.1008
Å
Cell c
5.0589
Å
α Angle
80.32
°
β Angle
99.68
°
γ Angle
60.05
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
18.62 4.7647 100.0 (0,0,1)
20.11 4.4164 20.9 (1,1,0)
21.04 4.2226 37.0 (1,0,0)
23.67 3.7584 27.2 (1,0,-1)
27.54 3.2390 18.0 (1,1,1)
32.21 2.7792 11.2 (1,0,1)
35.74 2.5123 17.0 (1,-1,-1)
35.76 2.5108 33.8 (2,1,0)
37.41 2.4038 7.0 (1,-1,0)
37.44 2.4019 14.0 (2,1,-1)
37.47 2.4001 7.0 (1,0,-2)
37.76 2.3824 6.9 (0,0,2)
40.87 2.2082 2.5 (2,2,0)
41.35 2.1837 4.9 (2,0,-1)
42.83 2.1113 4.7 (2,0,0)
43.14 2.0968 4.7 (1,1,2)
43.59 2.0766 25.2 (1,-1,-2)
43.60 2.0761 50.4 (2,1,1)
45.26 2.0035 4.3 (2,2,1)
47.76 1.9042 6.6 (1,-1,1)
47.80 1.9030 13.3 (2,1,-2)
48.44 1.8792 3.9 (2,0,-2)
49.14 1.8539 3.3 (1,0,2)
52.32 1.7486 3.2 (2,0,1)
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Energy Properties

Formation Energy/atom
-1.63142
eV/atom
Energy/atom
-5.60502
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.0915
eV/atom
Volume/atom
8.95
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
1.864
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
103.120
GPa
GVRH
56.718
GPa
Young's Modulus E
143.791
GPa
Poisson Ratio ν
0.268
Pugh Ratio K/G
1.818
Vickers Hardness Est.
7.549
GPa
Ductility
Brittle
Anisotropy
0.350
Lame λ
65.308
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
0.3500
Homogeneous Poisson ν
0.2680
Debye Temperature
588.9
K
Sound Velocity
3,672.9
m/s
Homogeneity
0.2680

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-760483
Reference Citation

The crystal structure and related material properties of Li2PdO3 were obtained from the Materials Project database (MP-ID: mp-760483, 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_Li2PdO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.10082048
_cell_length_b   5.10082048
_cell_length_c   5.05887629
_cell_angle_alpha   80.32120580
_cell_angle_beta   99.67879420
_cell_angle_gamma   60.04555646
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2PdO3
_chemical_formula_sum   'Li4 Pd2 O6'
_cell_volume   107.41088670
_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  0.50000000  0.50000000  0.50000000  1.0
  Li  Li1  1  0.16353201  0.16353201  0.50000000  1.0
  Li  Li2  1  0.83646799  0.83646799  0.50000000  1.0
  Li  Li3  1  -0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd4  1  0.33330368  0.33330368  0.00000000  1.0
  Pd  Pd5  1  0.66669632  0.66669632  0.00000000  1.0
  O  O6  1  0.26766340  0.73233660  0.76236266  1.0
  O  O7  1  0.07799832  0.57501129  0.23521106  1.0
  O  O8  1  0.42498871  0.92200168  0.23521106  1.0
  O  O9  1  0.92200168  0.42498871  0.76478894  1.0
  O  O10  1  0.57501129  0.07799832  0.76478894  1.0
  O  O11  1  0.73233660  0.26766340  0.23763734  1.0
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