NbZn16
传统材料 TRAMP-ID: mp-640041 · Space group: Cmcm (#63)
Basic Information
Formula
NbZn16
MP-ID
mp-640041
Elements
2
Sites
34
Density
7.6445
g/cm³
Volume
495.03
ų
Cell a
6.8102
Å
Cell b
6.8102
Å
Cell c
11.5098
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
111.98
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
Yes
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 |
|---|---|---|---|
| 14.02 | 6.3154 | 2.7 | (1,0,0) |
| 17.50 | 5.0683 | 3.9 | (1,-1,1) |
| 22.06 | 4.0300 | 1.4 | (1,-1,2) |
| 23.35 | 3.8094 | 2.0 | (1,1,0) |
| 28.26 | 3.1577 | 1.2 | (2,0,0) |
| 29.33 | 3.0452 | 1.4 | (2,0,1) |
| 30.72 | 2.9108 | 3.9 | (2,-1,2) |
| 31.70 | 2.8226 | 1.5 | (2,-2,0) |
| 32.34 | 2.7684 | 13.5 | (2,0,2) |
| 32.67 | 2.7413 | 5.4 | (2,-2,1) |
| 35.43 | 2.5337 | 1.4 | (2,-1,3) |
| 36.26 | 2.4777 | 18.9 | (2,1,0) |
| 37.12 | 2.4222 | 2.1 | (2,1,1) |
| 39.24 | 2.2961 | 26.2 | (1,1,4) |
| 39.60 | 2.2757 | 28.9 | (2,1,2) |
| 39.64 | 2.2736 | 32.3 | (2,-2,3) |
| 40.54 | 2.2251 | 86.2 | (3,-1,1) |
| 41.23 | 2.1894 | 77.9 | (2,-1,4) |
| 41.72 | 2.1650 | 20.1 | (3,-2,0) |
| 41.76 | 2.1628 | 7.4 | (1,0,5) |
| 42.41 | 2.1316 | 69.8 | (1,-1,5) |
| 42.49 | 2.1277 | 28.5 | (3,-2,1) |
| 42.50 | 2.1269 | 34.7 | (2,0,4) |
| 42.86 | 2.1099 | 7.9 | (3,-1,2) |
Energy Properties
Formation Energy/atom
-0.04628
eV/atom
Energy/atom
-1.82611
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.8880
eV/atom
Volume/atom
14.56
ų
c/a Ratio
1.6901
Electronic Properties
Metallic
Metal
Band Gap
0
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
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.941
Element Family
N/A
Solute Fraction
0.059
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.839
Family
Zn-based Alloy
Matrix Element
Zn · 0.941
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-640041
Reference Citation
The crystal structure and related material properties of NbZn16 were obtained from the Materials Project database (MP-ID: mp-640041, 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_NbZn16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.81020880
_cell_length_b 6.81020934
_cell_length_c 11.50979195
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 111.97580925
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbZn16
_chemical_formula_sum 'Nb2 Zn32'
_cell_volume 495.02628681
_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
Nb Nb0 1 0.04767998 0.95232002 0.75000000 1.0
Nb Nb1 1 0.95232002 0.04767998 0.25000000 1.0
Zn Zn2 1 0.75371505 0.64984038 0.36594128 1.0
Zn Zn3 1 0.35515768 0.98169493 0.93124432 1.0
Zn Zn4 1 0.62002540 0.37997460 0.96742855 1.0
Zn Zn5 1 0.01830507 0.64484232 0.56875568 1.0
Zn Zn6 1 0.19135996 0.48204506 0.25000000 1.0
Zn Zn7 1 0.64984038 0.75371505 0.86594128 1.0
Zn Zn8 1 0.37997460 0.62002540 0.46742855 1.0
Zn Zn9 1 0.35015962 0.24628495 0.13405872 1.0
Zn Zn10 1 0.17552327 0.82447673 0.36012119 1.0
Zn Zn11 1 0.98169493 0.35515768 0.06875568 1.0
Zn Zn12 1 0.24628495 0.35015962 0.86594128 1.0
Zn Zn13 1 0.64484232 0.01830507 0.43124432 1.0
Zn Zn14 1 0.80864004 0.51795494 0.75000000 1.0
Zn Zn15 1 0.24628495 0.35015962 0.63405872 1.0
Zn Zn16 1 0.37997460 0.62002540 0.03257145 1.0
Zn Zn17 1 0.35015962 0.24628495 0.36594128 1.0
Zn Zn18 1 0.75371505 0.64984038 0.13405872 1.0
Zn Zn19 1 0.51795494 0.80864004 0.25000000 1.0
Zn Zn20 1 0.00000000 -0.00000000 -0.00000000 1.0
Zn Zn21 1 0.62002540 0.37997460 0.53257145 1.0
Zn Zn22 1 0.29096789 0.70903211 0.75000000 1.0
Zn Zn23 1 0.48204506 0.19135996 0.75000000 1.0
Zn Zn24 1 0.64484232 0.01830507 0.06875568 1.0
Zn Zn25 1 0.64984038 0.75371505 0.63405872 1.0
Zn Zn26 1 0.17552327 0.82447673 0.13987881 1.0
Zn Zn27 1 0.01830507 0.64484232 0.93124432 1.0
Zn Zn28 1 0.00000000 -0.00000000 0.50000000 1.0
Zn Zn29 1 0.98169493 0.35515768 0.43124432 1.0
Zn Zn30 1 0.35515768 0.98169493 0.56875568 1.0
Zn Zn31 1 0.70903211 0.29096789 0.25000000 1.0
Zn Zn32 1 0.82447673 0.17552327 0.86012119 1.0
Zn Zn33 1 0.82447673 0.17552327 0.63987881 1.0
