Zr2Zn
传统材料 TRAMP-ID: mp-1018105 · Space group: I4/mmm (#139)
Basic Information
Formula
Zr2Zn
MP-ID
mp-1018105
Elements
2
Sites
3
Density
6.7175
g/cm³
Volume
61.27
ų
Cell a
3.2873
Å
Cell b
3.2873
Å
Cell c
6.1278
Å
α Angle
105.56
°
β Angle
105.56
°
γ Angle
90.00
°
Space Group
I4/mmm
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 13)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 28.27 | 3.1573 | 3.2 | (1,0,0) |
| 31.56 | 2.8349 | 2.1 | (0,0,2) |
| 36.21 | 2.4805 | 100.0 | (1,0,1) |
| 38.74 | 2.3245 | 42.5 | (1,1,-1) |
| 48.15 | 1.8899 | 10.0 | (0,0,3) |
| 50.79 | 1.7975 | 2.1 | (1,1,1) |
| 55.94 | 1.6437 | 14.1 | (2,0,-1) |
| 63.43 | 1.4664 | 16.8 | (1,1,2) |
| 64.08 | 1.4531 | 2.0 | (1,0,3) |
| 68.48 | 1.3701 | 28.9 | (2,1,0) |
| 76.87 | 1.2402 | 9.4 | (2,0,2) |
| 81.88 | 1.1765 | 6.8 | (1,0,4) |
| 83.11 | 1.1622 | 4.3 | (2,2,-2) |
Energy Properties
Formation Energy/atom
-0.20109
eV/atom
Energy/atom
-18.33782
eV/atom
Energy above Hull
0.0163
eV/atom
Uncorrected Energy
-18.3378
eV/atom
Volume/atom
20.42
ų
c/a Ratio
1.8641
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
Zr · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.857
Family
Zr-based Alloy
Matrix Element
Zr · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018105
Reference Citation
The crystal structure and related material properties of Zr2Zn were obtained from the Materials Project database (MP-ID: mp-1018105, 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_Zr2Zn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.28730092
_cell_length_b 3.28730092
_cell_length_c 6.12774706
_cell_angle_alpha 105.55901587
_cell_angle_beta 105.55901587
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Zn
_chemical_formula_sum 'Zr2 Zn1'
_cell_volume 61.26933105
_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
Zr Zr0 1 0.65613837 0.65613837 0.31227574 1.0
Zr Zr1 1 0.34386163 0.34386163 0.68772426 1.0
Zn Zn2 1 0.00000000 -0.00000000 0.00000000 1.0
