Zr
传统材料 TRAMP-ID: mp-1178608 · Space group: P6/mmm (#191)
Basic Information
Formula
Zr
MP-ID
mp-1178608
Elements
1
Sites
1
Density
2.7029
g/cm³
Volume
56.04
ų
Cell a
2.9179
Å
Cell b
2.9179
Å
Cell c
7.6005
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 11.64 | 7.6005 | 100.0 | (0,0,0,1) |
| 23.41 | 3.8002 | 19.9 | (0,0,0,2) |
| 35.43 | 2.5335 | 6.6 | (0,0,0,3) |
| 35.53 | 2.5270 | 19.8 | (1,0,-1,0) |
| 37.51 | 2.3979 | 11.3 | (1,-1,0,1) |
| 37.51 | 2.3979 | 22.7 | (1,0,-1,1) |
| 42.98 | 2.1043 | 22.9 | (1,0,-1,2) |
| 47.87 | 1.9001 | 2.8 | (0,0,0,4) |
| 51.05 | 1.7892 | 13.7 | (1,0,-1,3) |
| 60.95 | 1.5201 | 1.3 | (0,0,0,5) |
| 61.01 | 1.5187 | 2.6 | (1,-1,0,4) |
| 61.01 | 1.5187 | 5.2 | (1,0,-1,4) |
| 63.79 | 1.4590 | 2.3 | (2,-1,-1,0) |
| 63.79 | 1.4590 | 1.1 | (1,1,-2,0) |
| 65.10 | 1.4328 | 4.3 | (2,-1,-1,1) |
| 65.10 | 1.4328 | 2.1 | (1,1,-2,1) |
| 68.94 | 1.3620 | 3.6 | (2,-1,-1,2) |
| 68.94 | 1.3620 | 1.8 | (1,1,-2,2) |
| 72.58 | 1.3026 | 4.6 | (1,0,-1,5) |
| 75.14 | 1.2643 | 2.8 | (2,-1,-1,3) |
| 75.14 | 1.2643 | 1.4 | (1,1,-2,3) |
| 75.20 | 1.2635 | 1.4 | (2,0,-2,0) |
| 76.42 | 1.2464 | 1.3 | (2,-2,0,1) |
| 76.42 | 1.2464 | 2.6 | (2,0,-2,1) |
Energy Properties
Formation Energy/atom
1.80156
eV/atom
Energy/atom
-20.94823
eV/atom
Energy above Hull
1.8016
eV/atom
Uncorrected Energy
-6.7461
eV/atom
Volume/atom
56.04
ų
c/a Ratio
2.6047
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0514
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000920
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 1.000
Element Family
N/A
Solute Fraction
0.000
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.583
Family
Pure Metal
Matrix Element
Zr · 1.000
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1178608
Reference Citation
The crystal structure and related material properties of Zr were obtained from the Materials Project database (MP-ID: mp-1178608, 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_Zr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.91793849
_cell_length_b 2.91793849
_cell_length_c 7.60047900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001110
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr
_chemical_formula_sum Zr1
_cell_volume 56.04331445
_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 0.00000000 0.00000000 0.00000000 1.0
