ZrZn16
传统材料 TRAMP-ID: mp-1016109 · Space group: Cmcm (#63)
Basic Information
Formula
ZrZn16
MP-ID
mp-1016109
Elements
2
Sites
34
Density
7.4243
g/cm³
Volume
508.95
ų
Cell a
6.8810
Å
Cell b
6.8810
Å
Cell c
11.6218
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
112.34
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 13.91 | 6.3643 | 1.7 | (1,0,0) |
| 17.29 | 5.1293 | 3.4 | (1,-1,1) |
| 21.81 | 4.0750 | 1.5 | (1,-1,2) |
| 23.22 | 3.8306 | 2.0 | (1,1,0) |
| 28.04 | 3.1822 | 1.3 | (2,0,0) |
| 29.09 | 3.0692 | 1.9 | (2,0,1) |
| 30.38 | 2.9423 | 3.9 | (2,-1,2) |
| 31.30 | 2.8581 | 1.6 | (2,-2,0) |
| 32.07 | 2.7911 | 12.7 | (2,0,2) |
| 32.25 | 2.7754 | 5.7 | (2,-2,1) |
| 36.04 | 2.4923 | 9.6 | (1,2,0) |
| 36.04 | 2.4923 | 9.6 | (2,1,0) |
| 36.88 | 2.4369 | 2.1 | (2,1,1) |
| 38.91 | 2.3149 | 25.6 | (1,1,4) |
| 39.17 | 2.2999 | 32.4 | (2,-2,3) |
| 39.34 | 2.2905 | 28.4 | (2,1,2) |
| 40.12 | 2.2475 | 85.7 | (3,-1,1) |
| 40.79 | 2.2121 | 82.4 | (2,-1,4) |
| 41.20 | 2.1910 | 19.6 | (3,-2,0) |
| 41.35 | 2.1833 | 7.4 | (1,0,5) |
| 41.96 | 2.1532 | 69.2 | (1,-1,5) |
| 41.96 | 2.1531 | 13.7 | (2,-3,1) |
| 41.96 | 2.1531 | 13.7 | (3,-2,1) |
| 42.11 | 2.1456 | 17.5 | (0,2,4) |
Energy Properties
Formation Energy/atom
-0.08632
eV/atom
Energy/atom
-9.81099
eV/atom
Energy above Hull
0.0143
eV/atom
Uncorrected Energy
-9.8110
eV/atom
Volume/atom
14.97
ų
c/a Ratio
1.6890
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
0.874
Family
Zn-based Alloy
Matrix Element
Zn · 0.941
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016109
Reference Citation
The crystal structure and related material properties of ZrZn16 were obtained from the Materials Project database (MP-ID: mp-1016109, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_ZrZn16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.88100809
_cell_length_b 6.88100835
_cell_length_c 11.62178024
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 112.34495969
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrZn16
_chemical_formula_sum 'Zr2 Zn32'
_cell_volume 508.95229196
_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
Zr Zr0 1 0.04697807 0.95302193 0.75000000 1.0
Zr Zr1 1 0.95302193 0.04697807 0.25000000 1.0
Zn Zn2 1 0.35487204 0.98399191 0.93227951 1.0
Zn Zn3 1 0.64512796 0.01600809 0.43227951 1.0
Zn Zn4 1 0.98399191 0.35487204 0.06772049 1.0
Zn Zn5 1 0.01600809 0.64512796 0.56772049 1.0
Zn Zn6 1 0.64512796 0.01600809 0.06772049 1.0
Zn Zn7 1 0.35487204 0.98399191 0.56772049 1.0
Zn Zn8 1 0.01600809 0.64512796 0.93227951 1.0
Zn Zn9 1 0.98399191 0.35487204 0.43227951 1.0
Zn Zn10 1 0.64720316 0.75054228 0.86617098 1.0
Zn Zn11 1 0.35279684 0.24945772 0.36617098 1.0
Zn Zn12 1 0.75054228 0.64720316 0.13382902 1.0
Zn Zn13 1 0.24945772 0.35279684 0.63382902 1.0
Zn Zn14 1 0.35279684 0.24945772 0.13382902 1.0
Zn Zn15 1 0.64720316 0.75054228 0.63382902 1.0
Zn Zn16 1 0.24945772 0.35279684 0.86617098 1.0
Zn Zn17 1 0.75054228 0.64720316 0.36617098 1.0
Zn Zn18 1 0.48390765 0.19063786 0.75000000 1.0
Zn Zn19 1 0.51609235 0.80936214 0.25000000 1.0
Zn Zn20 1 0.19063786 0.48390765 0.25000000 1.0
Zn Zn21 1 0.80936214 0.51609235 0.75000000 1.0
Zn Zn22 1 0.17728539 0.82271461 0.36112999 1.0
Zn Zn23 1 0.82271461 0.17728539 0.86112999 1.0
Zn Zn24 1 0.82271461 0.17728539 0.63887001 1.0
Zn Zn25 1 0.17728539 0.82271461 0.13887001 1.0
Zn Zn26 1 0.62254487 0.37745513 0.96968500 1.0
Zn Zn27 1 0.37745513 0.62254487 0.46968500 1.0
Zn Zn28 1 0.37745513 0.62254487 0.03031500 1.0
Zn Zn29 1 0.62254487 0.37745513 0.53031500 1.0
Zn Zn30 1 0.29364029 0.70635971 0.75000000 1.0
Zn Zn31 1 0.70635971 0.29364029 0.25000000 1.0
Zn Zn32 1 -0.00000000 0.00000000 -0.00000000 1.0
Zn Zn33 1 -0.00000000 0.00000000 0.50000000 1.0
