Navigation

HEAS Data Platform · Materials Science Database

Nd2Zr2O7

Elasticity Data ELA

MP-ID: mp-5977 · Space group: Fd-3m (#227)

Basic Information

Formula
Nd2Zr2O7
MP-ID
mp-5977
Elements
3
Sites
22
Density
6.3143
g/cm³
Volume
306.60
ų
Cell a
7.5688
Å
Cell b
7.5688
Å
Cell c
7.5688
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fd-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
Cubic F
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 15)
2θd (Å)Ihkl
14.33 6.1799 4.1 (1,1,1)
27.64 3.2274 1.6 (2,2,1)
28.90 3.0900 100.0 (2,2,2)
33.49 2.6760 31.2 (2,2,0)
36.59 2.4556 5.6 (3,2,2)
43.95 2.0600 2.2 (3,3,3)
48.09 1.8922 48.9 (4,2,2)
50.44 1.8093 1.5 (4,3,2)
57.08 1.6137 43.3 (4,4,2)
59.87 1.5450 9.7 (4,4,4)
70.36 1.3380 7.0 (4,4,0)
72.25 1.3077 1.0 (5,5,3)
77.79 1.2278 17.2 (6,4,4)
80.21 1.1967 13.6 (6,4,2)
89.77 1.0925 13.8 (6,6,4)
Get direct link

Energy Properties

Formation Energy/atom
-3.84236
eV/atom
Energy/atom
-9.41212
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.0747
eV/atom
Volume/atom
13.94
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
3.328
eV
Direct Gap
Yes
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
158.964
GPa
GVRH
86.085
GPa
Young's Modulus E
218.765
GPa
Poisson Ratio ν
0.271
Pugh Ratio K/G
1.847
Vickers Hardness Est.
10.222
GPa
Ductility
Brittle
Anisotropy
0.000
Lame λ
101.574
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.636
Element Family
Metalloid-Nonmetal
Solute Fraction
0.364
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0000
Homogeneous Poisson ν
0.2710
Debye Temperature
545.7
K
Sound Velocity
4,109.3
m/s
Homogeneity
0.2710

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-5977
Reference Citation

The crystal structure and related material properties of Nd2Zr2O7 were obtained from the Materials Project database (MP-ID: mp-5977, 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_Nd2Zr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.56879924
_cell_length_b   7.56879924
_cell_length_c   7.56879924
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2Zr2O7
_chemical_formula_sum   'Nd4 Zr4 O14'
_cell_volume   306.59562987
_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  0.12500000  0.12500000  0.12500000  1.0
  Nd  Nd1  1  0.62500000  0.12500000  0.12500000  1.0
  Nd  Nd2  1  0.12500000  0.12500000  0.62500000  1.0
  Nd  Nd3  1  0.12500000  0.62500000  0.12500000  1.0
  Zr  Zr4  1  0.62500000  0.62500000  0.62500000  1.0
  Zr  Zr5  1  0.12500000  0.62500000  0.62500000  1.0
  Zr  Zr6  1  0.62500000  0.62500000  0.12500000  1.0
  Zr  Zr7  1  0.62500000  0.12500000  0.62500000  1.0
  O  O8  1  -0.00000000  -0.00000000  -0.00000000  1.0
  O  O9  1  0.25000000  0.25000000  0.25000000  1.0
  O  O10  1  0.29037745  0.29037745  0.70962255  1.0
  O  O11  1  0.54037745  0.54037745  0.95962255  1.0
  O  O12  1  0.70962255  0.29037745  0.70962255  1.0
  O  O13  1  0.70962255  0.29037745  0.29037745  1.0
  O  O14  1  0.29037745  0.70962255  0.70962255  1.0
  O  O15  1  0.29037745  0.70962255  0.29037745  1.0
  O  O16  1  0.70962255  0.70962255  0.29037745  1.0
  O  O17  1  0.95962255  0.54037745  0.54037745  1.0
  O  O18  1  0.54037745  0.95962255  0.95962255  1.0
  O  O19  1  0.95962255  0.95962255  0.54037745  1.0
  O  O20  1  0.95962255  0.54037745  0.95962255  1.0
  O  O21  1  0.54037745  0.95962255  0.54037745  1.0
Get direct link