Navigation

HEAS Data Platform · Materials Science Database

Cu11PdN4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1105864 · Space group: P4/mmm (#123)

Basic Information

Formula
Cu11PdN4
MP-ID
mp-1105864
Elements
3
Sites
16
Density
6.3009
g/cm³
Volume
227.03
ų
Cell a
7.6100
Å
Cell b
7.6100
Å
Cell c
3.9202
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.63 7.6100 2.5 (1,0,0)
16.47 5.3811 1.1 (1,1,0)
22.68 3.9202 15.6 (0,0,1)
23.38 3.8050 46.3 (2,0,0)
32.80 2.7304 18.5 (2,0,1)
33.30 2.6906 4.4 (2,2,0)
40.67 2.2183 100.0 (2,2,1)
46.32 1.9601 21.3 (0,0,2)
47.81 1.9025 38.5 (4,0,0)
52.52 1.7425 8.9 (2,0,2)
53.54 1.7116 5.0 (4,0,1)
53.88 1.7017 8.2 (4,2,0)
58.24 1.5843 1.8 (2,2,2)
59.19 1.5609 6.9 (4,2,1)
68.76 1.3652 23.4 (4,0,2)
69.93 1.3453 11.1 (4,4,0)
73.73 1.2850 5.9 (4,2,2)
74.58 1.2724 1.6 (4,4,1)
74.86 1.2683 1.4 (6,0,0)
77.19 1.2359 1.6 (2,0,3)
79.41 1.2068 1.4 (6,0,1)
81.97 1.1754 11.6 (2,2,3)
84.16 1.1503 21.6 (6,2,1)
88.06 1.1092 11.6 (4,4,2)
Get direct link

Energy Properties

Formation Energy/atom
0.23217
eV/atom
Energy/atom
-10.94222
eV/atom
Energy above Hull
0.2571
eV/atom
Uncorrected Energy
-4.9050
eV/atom
Volume/atom
14.19
ų
c/a Ratio
0.5151

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0041
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.688
Element Family
3d-TM
Solute Fraction
0.313
Interstitial Fraction
0.250

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7775
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.4638
J/mol·K
Ω Parameter
0.2160
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.270%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4881
smaller = more stable mixing
VEC
9.438
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-31.833
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7077
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.657
Family
Cu-based Alloy
Matrix Element
Cu · 0.688

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1105864
Reference Citation

The crystal structure and related material properties of Cu11PdN4 were obtained from the Materials Project database (MP-ID: mp-1105864, 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_Cu11PdN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.61003600
_cell_length_b   7.61003600
_cell_length_c   3.92015300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu11PdN4
_chemical_formula_sum   'Cu11 Pd1 N4'
_cell_volume   227.02644049
_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
  Cu  Cu0  1  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu1  1  0.24994100  0.50000000  0.00000000  1.0
  Cu  Cu2  1  0.75005900  0.50000000  0.00000000  1.0
  Cu  Cu3  1  0.50000000  0.75005900  0.00000000  1.0
  Cu  Cu4  1  0.50000000  0.24994100  0.00000000  1.0
  Cu  Cu5  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu6  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu7  1  0.25064900  0.00000000  0.00000000  1.0
  Cu  Cu8  1  0.74935100  0.00000000  0.00000000  1.0
  Cu  Cu9  1  0.00000000  0.74935100  0.00000000  1.0
  Cu  Cu10  1  0.00000000  0.25064900  0.00000000  1.0
  Pd  Pd11  1  0.00000000  0.00000000  0.50000000  1.0
  N  N12  1  0.00000000  0.00000000  0.00000000  1.0
  N  N13  1  0.50000000  0.50000000  0.00000000  1.0
  N  N14  1  0.00000000  0.50000000  0.00000000  1.0
  N  N15  1  0.50000000  0.00000000  0.00000000  1.0
Get direct link