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Ba2NdNbO6

Elasticity Data ELA

MP-ID: mp-6167 · Space group: C2/m (#12)

Basic Information

Formula
Ba2NdNbO6
MP-ID
mp-6167
Elements
4
Sites
10
Density
6.1628
g/cm³
Volume
163.77
ų
Cell a
6.1179
Å
Cell b
6.1179
Å
Cell c
6.1786
Å
α Angle
60.04
°
β Angle
60.04
°
γ Angle
60.11
°
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
17.71 5.0089 1.3 (1,1,1)
17.74 5.0006 2.1 (1,0,0)
28.90 3.0892 47.8 (1,1,2)
29.03 3.0761 100.0 (1,0,-1)
29.14 3.0641 49.0 (1,-1,0)
29.19 3.0589 99.0 (2,1,1)
34.04 2.6335 2.8 (1,0,2)
34.24 2.6192 1.3 (1,-1,1)
34.43 2.6050 1.6 (2,2,1)
35.58 2.5233 1.3 (0,0,2)
35.86 2.5044 1.4 (2,2,2)
35.92 2.5003 3.3 (2,0,0)
41.51 2.1755 57.5 (2,0,2)
41.77 2.1626 27.0 (2,2,0)
45.54 1.9917 1.5 (2,0,-1)
45.68 1.9863 1.2 (3,2,2)
51.19 1.7844 21.0 (1,0,3)
51.38 1.7783 11.5 (1,1,-2)
51.51 1.7743 22.3 (3,2,3)
51.60 1.7714 19.2 (2,-1,-1)
51.70 1.7681 20.8 (3,0,1)
51.74 1.7669 21.4 (3,1,0)
51.80 1.7650 9.5 (3,3,2)
59.88 1.5446 8.4 (2,2,4)
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Energy Properties

Formation Energy/atom
-3.37436
eV/atom
Energy/atom
-8.21388
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.8017
eV/atom
Volume/atom
16.38
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
2.987
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
124.323
GPa
GVRH
48.803
GPa
Young's Modulus E
129.468
GPa
Poisson Ratio ν
0.326
Pugh Ratio K/G
2.547
Vickers Hardness Est.
3.511
GPa
Ductility
Brittle
Anisotropy
0.712
Lame λ
91.788
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
0.7120
Homogeneous Poisson ν
0.3260
Debye Temperature
505.9
K
Sound Velocity
3,154.0
m/s
Homogeneity
0.3260

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-6167
Reference Citation

The crystal structure and related material properties of Ba2NdNbO6 were obtained from the Materials Project database (MP-ID: mp-6167, 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_Ba2NdNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11789269
_cell_length_b   6.11789269
_cell_length_c   6.17854721
_cell_angle_alpha   60.04388255
_cell_angle_beta   60.04388255
_cell_angle_gamma   60.11223137
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NdNbO6
_chemical_formula_sum   'Ba2 Nd1 Nb1 O6'
_cell_volume   163.76848159
_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
  Ba  Ba0  1  0.24842400  0.24842400  0.25737300  1.0
  Ba  Ba1  1  0.75157600  0.75157600  0.74262700  1.0
  Nd  Nd2  1  0.00000000  0.00000000  0.00000000  1.0
  Nb  Nb3  1  0.50000000  0.50000000  0.50000000  1.0
  O  O4  1  0.30135600  0.76854300  0.69454100  1.0
  O  O5  1  0.23145700  0.69864400  0.30545900  1.0
  O  O6  1  0.69864400  0.23145700  0.30545900  1.0
  O  O7  1  0.76854300  0.30135600  0.69454100  1.0
  O  O8  1  0.73037700  0.73037700  0.20518600  1.0
  O  O9  1  0.26962300  0.26962300  0.79481400  1.0
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