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BaNd2ZnO5

Elasticity Data ELA

MP-ID: mp-6468 · Space group: I4/mcm (#140)

Basic Information

Formula
BaNd2ZnO5
MP-ID
mp-6468
Elements
4
Sites
18
Density
6.9633
g/cm³
Volume
272.44
ų
Cell a
7.5851
Å
Cell b
7.5851
Å
Cell c
7.5851
Å
α Angle
126.55
°
β Angle
126.55
°
γ Angle
78.99
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.14 5.8534 10.4 (1,1,-1)
23.90 3.7227 15.0 (1,1,0)
30.27 2.9524 48.5 (1,0,1)
30.33 2.9472 100.0 (2,0,0)
30.54 2.9267 38.5 (2,2,-2)
37.28 2.4120 23.7 (0,0,2)
37.42 2.4036 56.5 (2,1,0)
40.45 2.2301 3.0 (1,1,1)
40.62 2.2212 1.6 (3,1,-1)
41.87 2.1574 19.6 (1,-1,2)
44.77 2.0243 4.0 (2,0,1)
48.75 1.8679 1.0 (1,0,2)
48.93 1.8614 20.4 (2,2,0)
49.04 1.8575 23.5 (3,2,-1)
50.45 1.8088 2.4 (3,3,-2)
52.71 1.7366 10.4 (3,1,0)
54.15 1.6937 20.0 (4,2,-2)
56.14 1.6384 14.8 (2,-1,2)
56.17 1.6375 11.0 (3,-1,1)
57.30 1.6080 4.3 (0,0,3)
59.63 1.5506 12.7 (1,1,2)
60.71 1.5255 8.7 (1,-1,3)
60.80 1.5234 14.7 (3,0,1)
62.96 1.4762 3.5 (2,0,2)
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Energy Properties

Formation Energy/atom
-3.13961
eV/atom
Energy/atom
-7.30126
eV/atom
Energy above Hull
0.0126
eV/atom
Uncorrected Energy
-6.9196
eV/atom
Volume/atom
15.14
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
3.056
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0011
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
115.481
GPa
GVRH
61.928
GPa
Young's Modulus E
157.611
GPa
Poisson Ratio ν
0.273
Pugh Ratio K/G
1.865
Vickers Hardness Est.
7.781
GPa
Ductility
Brittle
Anisotropy
0.063
Lame λ
74.196
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0630
Homogeneous Poisson ν
0.2730
Debye Temperature
468.6
K
Sound Velocity
3,319.7
m/s
Homogeneity
0.2730

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-6468
Reference Citation

The crystal structure and related material properties of BaNd2ZnO5 were obtained from the Materials Project database (MP-ID: mp-6468, 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_BaNd2ZnO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.58512763
_cell_length_b   7.58512763
_cell_length_c   7.58512763
_cell_angle_alpha   126.54970164
_cell_angle_beta   126.54970164
_cell_angle_gamma   78.98653104
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNd2ZnO5
_chemical_formula_sum   'Ba2 Nd4 Zn2 O10'
_cell_volume   272.43568367
_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
  Ba  Ba0  1  0.25000000  0.25000000  0.00000000  1.0
  Ba  Ba1  1  0.75000000  0.75000000  0.00000000  1.0
  Nd  Nd2  1  0.32593000  0.17407000  0.50000000  1.0
  Nd  Nd3  1  0.17407000  0.67407000  0.84814000  1.0
  Nd  Nd4  1  0.82593000  0.32593000  0.15186000  1.0
  Nd  Nd5  1  0.67407000  0.82593000  0.50000000  1.0
  Zn  Zn6  1  0.75000000  0.25000000  0.50000000  1.0
  Zn  Zn7  1  0.25000000  0.75000000  0.50000000  1.0
  O  O8  1  0.77491100  0.27491100  0.78911900  1.0
  O  O9  1  0.51420700  0.01420700  0.78911900  1.0
  O  O10  1  0.22508900  0.72508900  0.21088100  1.0
  O  O11  1  0.72508900  0.51420700  0.50000000  1.0
  O  O12  1  0.01420700  0.22508900  0.50000000  1.0
  O  O13  1  0.27491100  0.48579300  0.50000000  1.0
  O  O14  1  0.98579300  0.77491100  0.50000000  1.0
  O  O15  1  0.48579300  0.98579300  0.21088100  1.0
  O  O16  1  0.50000000  0.50000000  0.00000000  1.0
  O  O17  1  0.00000000  0.00000000  0.00000000  1.0
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