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Nd2O3

Elasticity Data ELA

MP-ID: mp-1045 · Space group: Ia-3 (#206)

Materials Project API

Basic Information

Formula
Nd2O3
MP-ID
mp-1045
Elements
2
Sites
40
Density
6.4871
g/cm³
Volume
689.05
ų
Cell a
9.6373
Å
Cell b
9.6373
Å
Cell c
9.6373
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
Ia-3
Point Group
m-3
Crystal System
Cubic
Bravais Lattice
Cubic I
Stability
Yes
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
19.54 4.5431 9.1 (1,1,0)
27.77 3.2125 100.0 (1,1,1)
30.05 2.9742 1.3 (2,1,0)
32.17 2.7821 22.5 (2,-2,2)
32.17 2.7821 11.2 (2,2,-2)
34.18 2.6230 3.9 (3,0,0)
34.18 2.6230 1.3 (0,3,-3)
37.92 2.3726 1.2 (2,1,1)
37.92 2.3726 2.4 (4,-1,-2)
41.37 2.1824 2.8 (3,1,0)
41.37 2.1824 4.7 (4,0,-3)
44.60 2.0317 1.5 (3,2,-1)
46.14 1.9672 13.7 (4,0,0)
46.14 1.9672 27.5 (0,4,0)
47.65 1.9085 1.6 (4,1,-4)
50.56 1.8052 2.9 (3,2,0)
50.56 1.8052 2.0 (5,0,-3)
53.35 1.7171 1.2 (4,1,0)
53.35 1.7171 2.4 (1,4,0)
54.71 1.6777 14.0 (3,-1,3)
54.71 1.6777 16.9 (5,1,-3)
54.71 1.6777 2.8 (3,3,-5)
56.05 1.6408 3.2 (4,2,-1)
56.05 1.6408 2.7 (5,-2,-4)
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Energy Properties

Formation Energy/atom
-3.78155
eV/atom
Energy/atom
-8.65758
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.0133
eV/atom
Volume/atom
17.23
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
3.708
eV
Direct Gap
No
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
124.063
GPa
GVRH
50.641
GPa
Young's Modulus E
133.728
GPa
Poisson Ratio ν
0.320
Pugh Ratio K/G
2.450
Vickers Hardness Est.
3.964
GPa
Ductility
Brittle
Anisotropy
0.144
Lame λ
90.302
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1440
Homogeneous Poisson ν
0.3200
Debye Temperature
379.6
K
Sound Velocity
3,129.0
m/s
Homogeneity
0.3200

Related Tasks

Related computation task IDs (3)
aaabqquu aaaduksy aaaelthf

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1045
Reference Citation

The crystal structure and related material properties of Nd2O3 were obtained from the Materials Project database (MP-ID: mp-1045, 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_Nd2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.63734280
_cell_length_b   9.63734243
_cell_length_c   9.63734282
_cell_angle_alpha   109.47121282
_cell_angle_beta   109.47121205
_cell_angle_gamma   109.47122693
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd2O3
_chemical_formula_sum   'Nd16 O24'
_cell_volume   689.04894042
_cell_formula_units_Z   8
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  0.25000000  0.71953843  0.46953843  1.0
  Nd  Nd1  1  0.03046157  0.75000000  0.78046157  1.0
  Nd  Nd2  1  0.78046157  0.03046157  0.75000000  1.0
  Nd  Nd3  1  0.46953843  0.25000000  0.71953843  1.0
  Nd  Nd4  1  0.71953843  0.46953843  0.25000000  1.0
  Nd  Nd5  1  0.75000000  0.78046157  0.03046157  1.0
  Nd  Nd6  1  0.75000000  0.28046157  0.53046157  1.0
  Nd  Nd7  1  0.96953843  0.25000000  0.21953843  1.0
  Nd  Nd8  1  0.21953843  0.96953843  0.25000000  1.0
  Nd  Nd9  1  0.53046157  0.75000000  0.28046157  1.0
  Nd  Nd10  1  0.28046157  0.53046157  0.75000000  1.0
  Nd  Nd11  1  0.25000000  0.21953843  0.96953843  1.0
  Nd  Nd12  1  -0.00000000  0.50000000  -0.00000000  1.0
  Nd  Nd13  1  0.50000000  -0.00000000  -0.00000000  1.0
  Nd  Nd14  1  -0.00000000  -0.00000000  0.50000000  1.0
  Nd  Nd15  1  0.50000000  0.50000000  0.50000000  1.0
  O  O16  1  0.02790460  0.48769710  0.75874703  1.0
  O  O17  1  0.22895007  0.26915757  0.74125297  1.0
  O  O18  1  0.27104993  0.01230290  0.04020750  1.0
  O  O19  1  0.23084243  0.45979250  0.47209540  1.0
  O  O20  1  0.45979250  0.47209540  0.23084243  1.0
  O  O21  1  0.75874703  0.02790460  0.48769710  1.0
  O  O22  1  0.26915757  0.74125297  0.22895007  1.0
  O  O23  1  0.04020750  0.27104993  0.01230290  1.0
  O  O24  1  0.48769710  0.75874703  0.02790460  1.0
  O  O25  1  0.74125297  0.22895007  0.26915757  1.0
  O  O26  1  0.01230290  0.04020750  0.27104993  1.0
  O  O27  1  0.47209540  0.23084243  0.45979250  1.0
  O  O28  1  0.97209540  0.51230290  0.24125297  1.0
  O  O29  1  0.77104993  0.73084243  0.25874703  1.0
  O  O30  1  0.72895007  0.98769710  0.95979250  1.0
  O  O31  1  0.76915757  0.54020750  0.52790460  1.0
  O  O32  1  0.52790460  0.76915757  0.54020750  1.0
  O  O33  1  0.98769710  0.95979250  0.72895007  1.0
  O  O34  1  0.25874703  0.77104993  0.73084243  1.0
  O  O35  1  0.51230290  0.24125297  0.97209540  1.0
  O  O36  1  0.95979250  0.72895007  0.98769710  1.0
  O  O37  1  0.73084243  0.25874703  0.77104993  1.0
  O  O38  1  0.24125297  0.97209540  0.51230290  1.0
  O  O39  1  0.54020750  0.52790460  0.76915757  1.0
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