Basic Information
Formula
YZn12
MP-ID
mp-30886
Elements
2
Sites
13
Density
7.3888
g/cm³
Volume
196.38
ų
Cell a
5.0750
Å
Cell b
6.7180
Å
Cell c
6.7180
Å
α Angle
81.76
°
β Angle
67.81
°
γ Angle
67.81
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 14.24 | 6.2206 | 4.0 | (0,1,0) |
| 20.18 | 4.4003 | 8.8 | (0,1,1) |
| 20.20 | 4.3969 | 8.8 | (0,1,-1) |
| 20.20 | 4.3966 | 1.1 | (1,0,0) |
| 20.20 | 4.3955 | 2.0 | (1,1,0) |
| 28.70 | 3.1103 | 1.3 | (0,2,0) |
| 28.70 | 3.1103 | 1.3 | (0,0,2) |
| 28.71 | 3.1099 | 6.5 | (1,0,-1) |
| 28.71 | 3.1096 | 3.1 | (1,2,1) |
| 28.71 | 3.1096 | 3.1 | (1,1,2) |
| 28.71 | 3.1090 | 6.1 | (1,1,-1) |
| 28.72 | 3.1088 | 3.3 | (1,2,0) |
| 28.72 | 3.1088 | 3.3 | (1,0,2) |
| 32.17 | 2.7828 | 6.4 | (0,2,1) |
| 32.19 | 2.7811 | 6.3 | (0,2,-1) |
| 35.34 | 2.5399 | 35.2 | (1,-1,-1) |
| 35.34 | 2.5396 | 35.3 | (1,2,2) |
| 35.36 | 2.5383 | 70.6 | (1,2,-1) |
| 35.37 | 2.5375 | 53.6 | (2,1,1) |
| 41.02 | 2.2001 | 100.0 | (0,2,2) |
| 41.04 | 2.1993 | 79.2 | (1,0,-2) |
| 41.04 | 2.1992 | 39.7 | (1,3,1) |
| 41.04 | 2.1992 | 39.7 | (1,1,3) |
| 41.05 | 2.1988 | 80.0 | (1,1,-2) |
Energy Properties
Formation Energy/atom
-0.20493
eV/atom
Energy/atom
-9.99268
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.9927
eV/atom
Volume/atom
15.11
ų
c/a Ratio
1.3238
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
79.823
GPa
GVRH
54.123
GPa
Young's Modulus E
132.437
GPa
Poisson Ratio ν
0.223
Pugh Ratio K/G
1.475
Vickers Hardness Est.
10.111
GPa
Ductility
Ductile
Anisotropy
0.097
Lame λ
43.741
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.923
Element Family
3d-TM
Solute Fraction
0.077
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0970
Homogeneous Poisson ν
0.2230
Debye Temperature
360.7
K
Sound Velocity
2,995.6
m/s
Homogeneity
0.2230
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30886
Reference Citation
The crystal structure and related material properties of YZn12 were obtained from the Materials Project database (MP-ID: mp-30886, 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_YZn12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.07498388
_cell_length_b 6.71800900
_cell_length_c 6.71800769
_cell_angle_alpha 81.76325239
_cell_angle_beta 67.81225833
_cell_angle_gamma 67.81224979
_symmetry_Int_Tables_number 1
_chemical_formula_structural YZn12
_chemical_formula_sum 'Y1 Zn12'
_cell_volume 196.37761494
_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 0.00000000 0.00000000 -0.00000000 1.0
Zn Zn1 1 0.71681344 0.78283822 0.78283822 1.0
Zn Zn2 1 0.50000000 0.00000000 0.50000000 1.0
Zn Zn3 1 0.00000000 0.50000000 -0.00000000 1.0
Zn Zn4 1 0.50000000 0.50000000 -0.00000000 1.0
Zn Zn5 1 0.00000000 0.00000000 0.50000000 1.0
Zn Zn6 1 0.35625016 0.64505549 0.64505549 1.0
Zn Zn7 1 0.00000000 0.35487527 0.64512473 1.0
Zn Zn8 1 -0.00000000 0.64512473 0.35487527 1.0
Zn Zn9 1 0.64374984 0.35494451 0.35494451 1.0
Zn Zn10 1 0.28318656 0.21716178 0.21716178 1.0
Zn Zn11 1 0.50000000 0.78309123 0.21690877 1.0
Zn Zn12 1 0.50000000 0.21690877 0.78309123 1.0
