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La2PdO4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-8672 · Space group: I4/mmm (#139)

Basic Information

Formula
La2PdO4
MP-ID
mp-8672
Elements
3
Sites
7
Density
7.0205
g/cm³
Volume
106.02
ų
Cell a
6.9490
Å
Cell b
6.9490
Å
Cell c
6.9490
Å
α Angle
145.71
°
β Angle
145.71
°
γ Angle
49.28
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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
22.82 3.8971 3.6 (1,0,0)
30.44 2.9364 100.0 (2,1,-1)
30.87 2.8970 34.3 (0,0,1)
42.01 2.1505 2.7 (3,2,-2)
42.34 2.1348 8.5 (2,2,-1)
42.96 2.1055 8.1 (3,3,-3)
44.21 2.0485 25.5 (1,-1,1)
53.83 1.7032 16.6 (3,3,-2)
54.63 1.6801 38.0 (2,1,0)
55.65 1.6515 2.8 (4,3,-3)
58.45 1.5791 1.4 (4,4,-4)
62.63 1.4832 1.6 (3,2,-1)
63.35 1.4682 10.1 (4,2,-2)
64.31 1.4485 7.9 (0,0,2)
67.56 1.3865 1.1 (4,4,-3)
70.98 1.3279 5.2 (5,4,-4)
72.81 1.2990 8.0 (3,0,0)
73.03 1.2956 6.4 (1,-1,2)
73.68 1.2857 2.4 (4,3,-2)
76.11 1.2506 2.4 (5,3,-3)
80.06 1.1986 2.2 (3,1,0)
80.48 1.1934 5.1 (3,3,-1)
83.48 1.1580 1.1 (5,5,-4)
87.56 1.1142 6.1 (5,4,-3)
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Energy Properties

Formation Energy/atom
-2.98258
eV/atom
Energy/atom
-7.96025
eV/atom
Energy above Hull
0.0552
eV/atom
Uncorrected Energy
-7.5677
eV/atom
Volume/atom
15.15
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0366
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000350
μB/ų

Elastic Properties

KVRH
120.843
GPa
GVRH
51.100
GPa
Young's Modulus E
134.361
GPa
Poisson Ratio ν
0.315
Pugh Ratio K/G
2.365
Vickers Hardness Est.
4.296
GPa
Ductility
Brittle
Anisotropy
1.214
Lame λ
86.776
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
0.4911
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
54.735%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0339
smaller = more stable mixing
VEC
4.571
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.247
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.525
Family
O-rich Multi-Component
Matrix Element
O · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.2140
Homogeneous Poisson ν
0.3150
Debye Temperature
382.3
K
Sound Velocity
3,019.2
m/s
Homogeneity
0.3150

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8672
Reference Citation

The crystal structure and related material properties of La2PdO4 were obtained from the Materials Project database (MP-ID: mp-8672, 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_La2PdO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.94899446
_cell_length_b   6.94899446
_cell_length_c   6.94899446
_cell_angle_alpha   145.71073201
_cell_angle_beta   145.71073201
_cell_angle_gamma   49.27662343
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2PdO4
_chemical_formula_sum   'La2 Pd1 O4'
_cell_volume   106.01801960
_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
  La  La0  1  0.65153200  0.65153200  0.00000000  1.0
  La  La1  1  0.34846800  0.34846800  0.00000000  1.0
  Pd  Pd2  1  0.00000000  0.00000000  0.00000000  1.0
  O  O3  1  0.75000000  0.25000000  0.50000000  1.0
  O  O4  1  0.25000000  0.75000000  0.50000000  1.0
  O  O5  1  0.50000000  0.00000000  0.50000000  1.0
  O  O6  1  0.00000000  0.50000000  0.50000000  1.0
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