Basic Information
Formula
YZn3
MP-ID
mp-30884
Elements
2
Sites
16
Density
6.5592
g/cm³
Volume
288.74
ų
Cell a
4.3496
Å
Cell b
6.6091
Å
Cell c
10.0441
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 17.66 | 5.0221 | 1.8 | (0,0,2) |
| 26.08 | 3.4167 | 1.9 | (1,1,1) |
| 26.98 | 3.3045 | 5.4 | (0,2,0) |
| 29.92 | 2.9867 | 2.9 | (0,1,3) |
| 30.36 | 2.9437 | 3.7 | (1,1,2) |
| 33.78 | 2.6531 | 1.4 | (1,0,3) |
| 34.07 | 2.6313 | 2.5 | (1,2,0) |
| 35.26 | 2.5454 | 94.1 | (1,2,1) |
| 35.76 | 2.5110 | 22.0 | (0,0,4) |
| 36.49 | 2.4621 | 100.0 | (1,1,3) |
| 38.35 | 2.3473 | 21.6 | (0,1,4) |
| 38.63 | 2.3308 | 7.0 | (1,2,2) |
| 41.52 | 2.1748 | 52.9 | (2,0,0) |
| 41.99 | 2.1519 | 9.0 | (0,3,1) |
| 43.76 | 2.0688 | 35.7 | (1,2,3) |
| 43.83 | 2.0657 | 5.6 | (1,1,4) |
| 44.93 | 2.0175 | 21.3 | (0,3,2) |
| 45.36 | 1.9993 | 3.6 | (0,2,4) |
| 47.12 | 1.9288 | 15.7 | (1,3,1) |
| 47.29 | 1.9220 | 2.8 | (0,1,5) |
| 49.53 | 1.8404 | 1.3 | (0,3,3) |
| 50.01 | 1.8237 | 3.6 | (1,0,5) |
| 50.22 | 1.8167 | 1.8 | (2,2,0) |
| 50.22 | 1.8166 | 3.2 | (1,2,4) |
Energy Properties
Formation Energy/atom
-0.40088
eV/atom
Energy/atom
-12.16223
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.1622
eV/atom
Volume/atom
18.05
ų
c/a Ratio
2.3092
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
KVRH
72.174
GPa
GVRH
41.301
GPa
Young's Modulus E
104.055
GPa
Poisson Ratio ν
0.260
Pugh Ratio K/G
1.748
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.287
Lame λ
44.640
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.886
Family
Zn-based Alloy
Matrix Element
Zn · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30884
Reference Citation
The crystal structure and related material properties of YZn3 were obtained from the Materials Project database (MP-ID: mp-30884, 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_YZn3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.34964261
_cell_length_b 6.60907061
_cell_length_c 10.04414344
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZn3
_chemical_formula_sum 'Y4 Zn12'
_cell_volume 288.73994705
_cell_formula_units_Z 4
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 0.25000000 0.77582537 0.15922172 1.0
Y Y1 1 0.75000000 0.22417463 0.84077828 1.0
Y Y2 1 0.25000000 0.27582537 0.34077828 1.0
Y Y3 1 0.75000000 0.72417463 0.65922172 1.0
Zn Zn4 1 0.25000000 0.03903293 0.60926181 1.0
Zn Zn5 1 0.75000000 0.96096707 0.39073819 1.0
Zn Zn6 1 0.25000000 0.53903293 0.89073819 1.0
Zn Zn7 1 0.75000000 0.46096707 0.10926181 1.0
Zn Zn8 1 0.75000000 0.77292213 0.95447862 1.0
Zn Zn9 1 0.25000000 0.22707787 0.04552138 1.0
Zn Zn10 1 0.75000000 0.27292213 0.54552138 1.0
Zn Zn11 1 0.25000000 0.72707787 0.45447862 1.0
Zn Zn12 1 0.75000000 0.08066849 0.14393011 1.0
Zn Zn13 1 0.25000000 0.91933151 0.85606989 1.0
Zn Zn14 1 0.75000000 0.58066849 0.35606989 1.0
Zn Zn15 1 0.25000000 0.41933151 0.64393011 1.0
