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NdZnSbO

Elasticity Data ELA

MP-ID: mp-12516 · Space group: P4/nmm (#129)

Basic Information

Formula
NdZnSbO
MP-ID
mp-12516
Elements
4
Sites
8
Density
6.7949
g/cm³
Volume
169.80
ų
Cell a
4.1938
Å
Cell b
4.1938
Å
Cell c
9.6543
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
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
28.19 3.1659 100.0 (1,0,2)
30.14 2.9655 23.9 (1,1,0)
31.56 2.8348 17.4 (1,1,1)
35.15 2.5531 24.4 (1,0,3)
35.53 2.5268 23.2 (1,1,2)
41.40 2.1808 4.9 (1,1,3)
43.14 2.0969 35.7 (2,0,0)
43.25 2.0919 4.4 (1,0,4)
47.06 1.9309 9.2 (0,0,5)
48.64 1.8719 23.4 (1,1,4)
52.33 1.7482 35.6 (2,1,2)
56.82 1.6204 12.2 (2,1,3)
56.91 1.6181 7.7 (1,1,5)
57.26 1.6091 1.1 (0,0,6)
58.29 1.5829 1.2 (2,0,4)
62.66 1.4827 11.4 (2,2,0)
62.74 1.4810 2.8 (2,1,4)
65.74 1.4204 13.4 (2,0,5)
70.08 1.3428 7.4 (3,0,2)
71.08 1.3262 4.4 (3,1,0)
71.85 1.3139 3.4 (3,1,1)
72.09 1.3102 7.9 (1,0,7)
73.92 1.2822 2.8 (3,0,3)
74.15 1.2788 4.7 (3,1,2)
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Energy Properties

Formation Energy/atom
-1.82620
eV/atom
Energy/atom
-5.60241
eV/atom
Energy above Hull
0.0156
eV/atom
Uncorrected Energy
-5.4307
eV/atom
Volume/atom
21.23
ų
c/a Ratio
2.3020

Electronic Properties

Metallic
Non-metal
Band Gap
0.185
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
62.385
GPa
GVRH
23.131
GPa
Young's Modulus E
61.760
GPa
Poisson Ratio ν
0.335
Pugh Ratio K/G
2.697
Vickers Hardness Est.
0.935
GPa
Ductility
Brittle
Anisotropy
2.882
Lame λ
46.964
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.250
Element Family
Lanthanide
Solute Fraction
0.750
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.8820
Homogeneous Poisson ν
0.3350
Debye Temperature
226.1
K
Sound Velocity
2,070.2
m/s
Homogeneity
0.3350

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-12516
Reference Citation

The crystal structure and related material properties of NdZnSbO were obtained from the Materials Project database (MP-ID: mp-12516, 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_NdZnSbO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.19380500
_cell_length_b   4.19380500
_cell_length_c   9.65432600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdZnSbO
_chemical_formula_sum   'Nd2 Zn2 Sb2 O2'
_cell_volume   169.80028934
_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  0.00000000  0.50000000  0.88389300  1.0
  Nd  Nd1  1  0.50000000  0.00000000  0.11610700  1.0
  Zn  Zn2  1  0.00000000  0.00000000  0.50000000  1.0
  Zn  Zn3  1  0.50000000  0.50000000  0.50000000  1.0
  Sb  Sb4  1  0.50000000  0.00000000  0.68309600  1.0
  Sb  Sb5  1  0.00000000  0.50000000  0.31690400  1.0
  O  O6  1  0.50000000  0.50000000  0.00000000  1.0
  O  O7  1  0.00000000  0.00000000  0.00000000  1.0
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