Basic Information
Formula
Zr2Cd
MP-ID
mp-1018104
Elements
2
Sites
3
Density
7.3234
g/cm³
Volume
66.86
ų
Cell a
3.0905
Å
Cell b
3.0905
Å
Cell c
7.3305
Å
α Angle
102.10
°
β Angle
102.10
°
γ Angle
90.16
°
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 |
|---|---|---|---|
| 12.65 | 6.9998 | 1.4 | (0,0,1) |
| 25.45 | 3.4999 | 1.1 | (0,0,2) |
| 34.81 | 2.5773 | 50.1 | (0,1,1) |
| 34.81 | 2.5773 | 50.1 | (1,0,1) |
| 34.83 | 2.5760 | 100.0 | (1,0,-2) |
| 38.59 | 2.3333 | 37.3 | (0,0,3) |
| 41.25 | 2.1883 | 30.9 | (1,-1,0) |
| 41.37 | 2.1823 | 30.7 | (1,1,-1) |
| 57.76 | 1.5962 | 11.0 | (1,-1,-3) |
| 57.76 | 1.5962 | 11.0 | (1,-1,3) |
| 57.83 | 1.5945 | 11.0 | (1,1,2) |
| 57.88 | 1.5932 | 11.0 | (1,1,-4) |
| 59.85 | 1.5453 | 9.9 | (0,2,-1) |
| 59.85 | 1.5453 | 9.9 | (2,0,-1) |
| 67.38 | 1.3898 | 6.8 | (0,1,4) |
| 67.38 | 1.3898 | 6.8 | (1,0,4) |
| 67.42 | 1.3891 | 6.8 | (1,0,-5) |
| 67.42 | 1.3891 | 6.8 | (0,1,-5) |
| 71.06 | 1.3267 | 5.8 | (1,-2,-1) |
| 71.06 | 1.3267 | 5.8 | (2,-1,1) |
| 71.07 | 1.3265 | 11.6 | (2,-1,-2) |
| 71.21 | 1.3241 | 5.8 | (1,2,0) |
| 71.21 | 1.3241 | 5.8 | (2,1,0) |
| 71.24 | 1.3236 | 5.8 | (1,2,-3) |
Energy Properties
Formation Energy/atom
-0.13605
eV/atom
Energy/atom
-22.00424
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.0042
eV/atom
Volume/atom
22.29
ų
c/a Ratio
2.3719
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
78.996
GPa
GVRH
32.238
GPa
Young's Modulus E
85.133
GPa
Poisson Ratio ν
0.320
Pugh Ratio K/G
2.450
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.691
Lame λ
57.504
GPa
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
0.788
Family
Zr-based Alloy
Matrix Element
Zr · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018104
Reference Citation
The crystal structure and related material properties of Zr2Cd were obtained from the Materials Project database (MP-ID: mp-1018104, 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_Zr2Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.09052699
_cell_length_b 3.09052805
_cell_length_c 7.33051821
_cell_angle_alpha 102.10431485
_cell_angle_beta 102.10433355
_cell_angle_gamma 90.15779070
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Cd
_chemical_formula_sum 'Zr2 Cd1'
_cell_volume 66.85774340
_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 0.66909592 0.66909592 0.33774133 1.0
Zr Zr1 1 0.33087533 0.33087533 0.66219592 1.0
Cd Cd2 1 0.00002875 0.00002875 0.00006275 1.0
