YZr
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-971933 · Space group: P-6m2 (#187)
Basic Information
Formula
YZr
MP-ID
mp-971933
Elements
2
Sites
2
Density
5.4543
g/cm³
Volume
54.84
ų
Cell a
3.4236
Å
Cell b
3.4236
Å
Cell c
5.4026
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
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 |
|---|---|---|---|
| 30.14 | 2.9649 | 36.2 | (1,0,-1,0) |
| 33.16 | 2.7013 | 37.2 | (0,0,0,2) |
| 34.51 | 2.5992 | 100.0 | (1,0,-1,1) |
| 34.51 | 2.5992 | 50.0 | (1,-1,0,1) |
| 45.42 | 1.9968 | 22.7 | (1,0,-1,2) |
| 53.53 | 1.7118 | 9.2 | (1,1,-2,0) |
| 53.53 | 1.7118 | 18.4 | (2,-1,-1,0) |
| 60.11 | 1.5392 | 28.8 | (1,0,-1,3) |
| 62.67 | 1.4825 | 2.8 | (2,0,-2,0) |
| 62.67 | 1.4825 | 1.4 | (2,-2,0,0) |
| 64.44 | 1.4459 | 30.9 | (2,-1,-1,2) |
| 65.27 | 1.4296 | 14.8 | (2,0,-2,1) |
| 65.27 | 1.4296 | 7.4 | (2,-2,0,1) |
| 69.61 | 1.3507 | 4.1 | (0,0,0,4) |
| 72.77 | 1.2996 | 3.5 | (2,0,-2,2) |
| 72.77 | 1.2996 | 1.8 | (2,-2,0,2) |
| 77.69 | 1.2291 | 2.9 | (1,0,-1,4) |
| 77.69 | 1.2291 | 1.5 | (1,-1,0,4) |
| 84.69 | 1.1445 | 7.1 | (2,0,-2,3) |
| 84.69 | 1.1445 | 3.6 | (2,-2,0,3) |
| 86.93 | 1.1206 | 1.1 | (2,1,-3,0) |
| 86.93 | 1.1206 | 1.1 | (3,-1,-2,0) |
| 86.93 | 1.1206 | 1.1 | (3,-2,-1,0) |
| 89.27 | 1.0973 | 6.4 | (2,1,-3,1) |
Energy Properties
Formation Energy/atom
0.11260
eV/atom
Energy/atom
-21.41910
eV/atom
Energy above Hull
0.1126
eV/atom
Uncorrected Energy
-7.3945
eV/atom
Volume/atom
27.42
ų
c/a Ratio
1.5781
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0195
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000350
μB/ų
Elastic Properties
KVRH
62.206
GPa
GVRH
36.189
GPa
Young's Modulus E
90.933
GPa
Poisson Ratio ν
0.256
Pugh Ratio K/G
1.719
Vickers Hardness Est.
5.661
GPa
Ductility
Ductile
Anisotropy
0.070
Lame λ
38.080
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.549
Family
Binary Alloy
Matrix Element
Y · 0.500
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0700
Homogeneous Poisson ν
0.2560
Debye Temperature
282.5
K
Sound Velocity
2,861.8
m/s
Homogeneity
0.2560
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-971933
Reference Citation
The crystal structure and related material properties of YZr were obtained from the Materials Project database (MP-ID: mp-971933, 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_YZr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42358338
_cell_length_b 3.42358338
_cell_length_c 5.40258700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998802
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZr
_chemical_formula_sum 'Y1 Zr1'
_cell_volume 54.83959921
_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
Y Y0 1 0.66666700 0.33333300 0.50000000 1.0
Zr Zr1 1 0.33333300 0.66666700 0.00000000 1.0
