BaNd2ZnO5
弹性数据 ELAMP-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
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 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) |
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.556
Element Family
Metalloid-Nonmetal
Solute Fraction
0.444
Interstitial Fraction
0.000
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
3D Crystal Structure Rendering
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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
