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NdZr9O20

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-674436 · Space group: P1 (#1)

Basic Information

Formula
NdZr9O20
MP-ID
mp-674436
Elements
3
Sites
30
Density
5.8744
g/cm³
Volume
363.31
ų
Cell a
6.5171
Å
Cell b
7.4610
Å
Cell c
8.2251
Å
α Angle
77.31
°
β Angle
75.36
°
γ Angle
71.83
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
Triclinic P
Stability
No
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
11.25 7.8640 1.2 (0,0,1)
29.37 3.0411 100.0 (2,0,1)
29.42 3.0360 99.4 (1,0,-2)
29.46 3.0315 99.0 (0,2,-1)
29.47 3.0306 99.0 (1,2,2)
33.41 2.6819 37.5 (2,2,0)
34.45 2.6030 28.4 (1,-2,-1)
34.47 2.6020 28.4 (1,0,3)
41.59 2.1716 1.3 (3,1,1)
41.64 2.1689 1.6 (2,1,-2)
41.72 2.1650 1.6 (2,3,2)
41.73 2.1646 1.5 (1,3,-1)
48.65 1.8714 36.3 (3,0,-1)
48.73 1.8685 36.2 (3,2,3)
48.79 1.8665 35.9 (1,2,-3)
48.85 1.8644 35.9 (1,4,1)
49.49 1.8416 37.9 (2,-2,2)
49.57 1.8389 37.8 (0,2,4)
57.19 1.6106 14.5 (4,2,1)
57.25 1.6092 14.4 (3,2,-2)
57.34 1.6068 14.4 (3,4,2)
57.36 1.6063 14.2 (2,4,-1)
58.57 1.5761 13.5 (3,-2,0)
58.61 1.5750 13.4 (3,0,4)
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Energy Properties

Formation Energy/atom
-3.68935
eV/atom
Energy/atom
-9.71124
eV/atom
Energy above Hull
0.0660
eV/atom
Uncorrected Energy
-9.2532
eV/atom
Volume/atom
12.11
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
0.9984
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.002750
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7449
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1929
J/mol·K
Ω Parameter
28.0764
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
51.518%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0042
smaller = more stable mixing
VEC
3.967
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.158
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6780
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.622
Family
O-rich Multi-Component
Matrix Element
O · 0.667

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-674436
Reference Citation

The crystal structure and related material properties of NdZr9O20 were obtained from the Materials Project database (MP-ID: mp-674436, 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_NdZr9O20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51705400
_cell_length_b   7.46099325
_cell_length_c   8.22505866
_cell_angle_alpha   77.30690057
_cell_angle_beta   75.35937006
_cell_angle_gamma   71.83053562
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdZr9O20
_chemical_formula_sum   'Nd1 Zr9 O20'
_cell_volume   363.30832386
_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  0.39845200  0.34874700  0.70045800  1.0
  Zr  Zr1  1  0.19175400  0.55062100  0.10324600  1.0
  Zr  Zr2  1  0.20285700  0.04530400  0.09941700  1.0
  Zr  Zr3  1  0.59554800  0.14744900  0.29909800  1.0
  Zr  Zr4  1  0.60415800  0.65018100  0.29934800  1.0
  Zr  Zr5  1  0.00328100  0.75758000  0.49475700  1.0
  Zr  Zr6  1  0.99756600  0.25469500  0.49637500  1.0
  Zr  Zr7  1  0.39677200  0.85056200  0.70631000  1.0
  Zr  Zr8  1  0.80479400  0.94946900  0.89904400  1.0
  Zr  Zr9  1  0.79778100  0.45163000  0.89759300  1.0
  O  O10  1  0.58590700  0.47206400  0.13957200  1.0
  O  O11  1  0.87873800  0.67291400  0.03630200  1.0
  O  O12  1  0.00272300  0.06213700  0.34033000  1.0
  O  O13  1  0.28343700  0.27691200  0.24006400  1.0
  O  O14  1  0.80995100  0.12693200  0.06578700  1.0
  O  O15  1  0.51050500  0.92900300  0.17429100  1.0
  O  O16  1  0.38541400  0.67867400  0.53472200  1.0
  O  O17  1  0.69005100  0.87362900  0.44000400  1.0
  O  O18  1  0.22035400  0.72685100  0.25534000  1.0
  O  O19  1  0.92128200  0.53121000  0.35010100  1.0
  O  O20  1  0.78897200  0.26290300  0.74373000  1.0
  O  O21  1  0.05375100  0.48048500  0.63057800  1.0
  O  O22  1  0.64654900  0.32332000  0.44224500  1.0
  O  O23  1  0.31541600  0.12304400  0.55776000  1.0
  O  O24  1  0.16467000  0.88206300  0.93755100  1.0
  O  O25  1  0.48256600  0.04269100  0.85519500  1.0
  O  O26  1  0.01653100  0.92498900  0.66251900  1.0
  O  O27  1  0.72033600  0.72843100  0.75729400  1.0
  O  O28  1  0.42062200  0.54814800  0.87368800  1.0
  O  O29  1  0.10926500  0.32736200  0.96727800  1.0
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