Nd2PdO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1025319 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Nd2PdO4

MP-ID

mp-1025319

Elements

Sites

Density

7.4724

g/cm³

Volume

101.98

Å³

Cell a

7.0314

Cell b

7.0314

Cell c

7.0314

α Angle

147.14

β Angle

147.14

γ Angle

47.16

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.74	6.4443	9.3	(1,1,-1)
23.40	3.8011	8.1	(1,0,0)
27.69	3.2222	5.0	(2,2,-2)
30.63	2.9189	100.0	(2,1,-1)
31.81	2.8129	68.5	(0,0,1)
41.75	2.1633	26.0	(3,2,-2)
42.06	2.1481	8.3	(3,3,-3)
42.67	2.1190	14.8	(2,2,-1)
45.61	1.9890	33.4	(1,-1,1)
47.86	1.9005	1.4	(2,0,0)
51.88	1.7623	2.2	(1,0,1)
53.69	1.7072	9.9	(3,3,-2)
54.19	1.6925	3.6	(3,1,-1)
54.95	1.6709	6.5	(4,3,-3)
55.94	1.6437	37.5	(2,1,0)
57.18	1.6111	4.8	(4,4,-4)
63.54	1.4642	14.2	(3,2,-1)
63.77	1.4595	8.9	(4,2,-2)
66.48	1.4064	10.3	(0,0,2)
66.93	1.3980	8.7	(4,4,-3)
73.46	1.2890	1.6	(2,2,0)
74.11	1.2794	5.2	(4,3,-2)
74.95	1.2670	8.0	(3,0,0)
75.59	1.2580	11.1	(1,-1,2)

Get direct link

Energy Properties

Formation Energy/atom

-2.57091

eV/atom

Energy/atom

-7.50063

eV/atom

Energy above Hull

0.3889

eV/atom

Uncorrected Energy

-7.1081

eV/atom

Volume/atom

14.57

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

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

0.5070

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.418%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0174

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.391

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.362

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (5)

aaadedtk aaadoqqj aaaduruf aaaesovv aaafbndz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025319

Reference Citation

The crystal structure and related material properties of Nd2PdO4 were obtained from the Materials Project database (MP-ID: mp-1025319, 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

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Nd2PdO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.03144254
_cell_length_b   7.03144254
_cell_length_c   7.03144254
_cell_angle_alpha   147.13647134
_cell_angle_beta   147.13647134
_cell_angle_gamma   47.16175653
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2PdO4
_chemical_formula_sum   'Nd2 Pd1 O4'
_cell_volume   101.97829761
_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
  Nd  Nd0  1  0.36280400  0.36280400  0.00000000  1.0
  Nd  Nd1  1  0.63719600  0.63719600  0.00000000  1.0
  Pd  Pd2  1  0.00000000  0.00000000  0.00000000  1.0
  O  O3  1  0.19135200  0.19135200  0.00000000  1.0
  O  O4  1  0.80864800  0.80864800  0.00000000  1.0
  O  O5  1  0.50000000  0.00000000  0.50000000  1.0
  O  O6  1  0.00000000  0.50000000  0.50000000  1.0

Get direct link