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Nd2P2AuO

High-Entropy Materials HEA

MP-ID: mp-1103406 · Space group: C2/m (#12)

Basic Information

Formula
Nd2P2AuO
MP-ID
mp-1103406
Elements
4
Sites
12
Density
7.6568
g/cm³
Volume
244.37
ų
Cell a
4.2455
Å
Cell b
7.9143
Å
Cell c
7.9190
Å
α Angle
78.13
°
β Angle
74.45
°
γ Angle
74.44
°
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
11.72 7.5496 6.4 (0,0,1)
11.73 7.5448 9.5 (0,1,0)
17.78 4.9893 34.9 (0,1,-1)
22.76 3.9066 10.4 (1,1,0)
23.57 3.7748 1.9 (0,0,2)
23.58 3.7724 28.6 (0,2,0)
24.81 3.5891 3.9 (0,1,2)
24.82 3.5876 15.6 (0,2,1)
27.57 3.2350 100.0 (1,1,2)
27.58 3.2342 23.9 (1,2,1)
27.91 3.1965 47.8 (0,1,-2)
27.92 3.1955 16.3 (0,2,-1)
28.67 3.1137 94.7 (1,0,2)
28.68 3.1130 2.2 (1,-1,1)
31.01 2.8842 40.1 (0,2,2)
31.39 2.8502 60.9 (1,2,2)
34.25 2.6183 5.8 (1,2,-1)
35.68 2.5165 41.1 (0,0,3)
35.70 2.5149 1.1 (0,3,0)
35.98 2.4963 35.1 (0,3,1)
36.29 2.4753 5.5 (1,1,3)
36.31 2.4743 27.6 (1,3,1)
37.72 2.3846 25.1 (1,0,3)
37.74 2.3837 82.5 (1,3,0)
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Energy Properties

Formation Energy/atom
-1.77677
eV/atom
Energy/atom
-6.54162
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-6.4271
eV/atom
Volume/atom
20.36
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0117
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.333

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
0.1715
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
33.672%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8009
smaller = more stable mixing
VEC
5.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-49.628
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1103406
Reference Citation

The crystal structure and related material properties of Nd2P2AuO were obtained from the Materials Project database (MP-ID: mp-1103406, 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_Nd2P2AuO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24544800
_cell_length_b   7.91434477
_cell_length_c   7.91898378
_cell_angle_alpha   78.13302298
_cell_angle_beta   74.45143322
_cell_angle_gamma   74.44208867
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2P2AuO
_chemical_formula_sum   'Nd4 P4 Au2 O2'
_cell_volume   244.37002157
_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
  Nd  Nd0  1  0.13269300  0.68704300  0.04757200  1.0
  Nd  Nd1  1  0.86730700  0.31295700  0.95242800  1.0
  Nd  Nd2  1  0.17360400  0.26977900  0.38301300  1.0
  Nd  Nd3  1  0.82639600  0.73022100  0.61698700  1.0
  P  P4  1  0.54947200  0.54597800  0.35507800  1.0
  P  P5  1  0.45052800  0.45402200  0.64492200  1.0
  P  P6  1  0.14804300  0.97069900  0.73321400  1.0
  P  P7  1  0.85195700  0.02930100  0.26678600  1.0
  Au  Au8  1  0.41150000  0.87383100  0.30316800  1.0
  Au  Au9  1  0.58850000  0.12616900  0.69683200  1.0
  O  O10  1  0.27922400  0.36960900  0.07194400  1.0
  O  O11  1  0.72077600  0.63039100  0.92805600  1.0
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