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La(PdO2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-9210 · Space group: I4_1/a (#88)

Basic Information

Formula
La(PdO2)2
MP-ID
mp-9210
Elements
3
Sites
14
Density
7.6100
g/cm³
Volume
181.43
ų
Cell a
5.9335
Å
Cell b
5.9340
Å
Cell c
6.6447
Å
α Angle
116.52
°
β Angle
116.51
°
γ Angle
90.00
°
Space Group
I4_1/a
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
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
17.24 5.1426 2.0 (0,1,0)
17.24 5.1425 2.0 (1,0,0)
17.24 5.1424 2.0 (0,1,-1)
17.25 5.1418 1.9 (1,0,-1)
27.41 3.2539 51.4 (1,1,0)
27.41 3.2538 51.4 (1,-1,1)
27.41 3.2536 51.4 (1,-1,-1)
27.41 3.2534 51.4 (1,1,-2)
30.06 2.9732 84.5 (1,0,1)
30.06 2.9731 84.5 (0,1,1)
30.06 2.9730 84.5 (0,1,-2)
30.06 2.9728 84.5 (1,0,-2)
30.12 2.9670 23.1 (0,2,-1)
30.12 2.9668 23.1 (2,0,-1)
34.82 2.5765 5.5 (0,0,2)
34.89 2.5713 71.6 (0,2,0)
34.89 2.5713 71.6 (2,0,0)
34.89 2.5712 71.6 (0,2,-2)
34.90 2.5709 71.6 (2,0,-2)
34.91 2.5699 100.0 (1,2,-1)
34.91 2.5699 52.3 (1,-2,1)
34.91 2.5699 52.3 (1,-2,0)
34.91 2.5699 100.0 (2,-1,0)
34.91 2.5699 52.3 (2,1,-1)
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Energy Properties

Formation Energy/atom
-1.98016
eV/atom
Energy/atom
-6.99267
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.0236
eV/atom
Volume/atom
12.96
ų
c/a Ratio
1.1199

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.2519
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.006900
μB/ų

Elastic Properties

Elastic data not available

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
0.5614
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
50.276%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8645
smaller = more stable mixing
VEC
5.571
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
0.562
Family
O-rich Multi-Component
Matrix Element
O · 0.571

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-9210
Reference Citation

The crystal structure and related material properties of La(PdO2)2 were obtained from the Materials Project database (MP-ID: mp-9210, 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_La(PdO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93350851
_cell_length_b   5.93397408
_cell_length_c   6.64467879
_cell_angle_alpha   116.51750932
_cell_angle_beta   116.51009115
_cell_angle_gamma   90.00121114
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La(PdO2)2
_chemical_formula_sum   'La2 Pd4 O8'
_cell_volume   181.43488387
_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
  La  La0  1  0.12500518  0.37500524  0.24999845  1.0
  La  La1  1  0.87499482  0.62499476  0.75000155  1.0
  Pd  Pd2  1  0.50000000  -0.00000000  -0.00000000  1.0
  Pd  Pd3  1  -0.00000000  -0.00000000  0.50000000  1.0
  Pd  Pd4  1  0.50000000  -0.00000000  0.50000000  1.0
  Pd  Pd5  1  0.50000000  0.50000000  -0.00000000  1.0
  O  O6  1  0.28260420  0.67687273  0.15301008  1.0
  O  O7  1  0.47623258  0.78260273  0.65299974  1.0
  O  O8  1  0.17683036  0.37037942  0.65302694  1.0
  O  O9  1  0.87038951  0.97625012  0.15303346  1.0
  O  O10  1  0.71739580  0.32312727  0.84698992  1.0
  O  O11  1  0.52376742  0.21739727  0.34700026  1.0
  O  O12  1  0.12961049  0.02374988  0.84696654  1.0
  O  O13  1  0.82316964  0.62962058  0.34697306  1.0
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