Basic Information
Formula
Hf5ZnSb3
MP-ID
mp-9952
Elements
3
Sites
18
Density
12.0886
g/cm³
Volume
363.50
ų
Cell a
8.5511
Å
Cell b
8.5511
Å
Cell c
5.7402
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mcm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 11.95 | 7.4055 | 1.1 | (1,0,-1,0) |
| 24.03 | 3.7028 | 3.2 | (2,0,-2,0) |
| 25.99 | 3.4289 | 1.6 | (1,-2,1,1) |
| 25.99 | 3.4289 | 3.2 | (2,-1,-1,1) |
| 31.16 | 2.8701 | 9.5 | (0,0,0,2) |
| 31.97 | 2.7990 | 4.9 | (2,-3,1,0) |
| 31.97 | 2.7990 | 9.9 | (3,-1,-2,0) |
| 33.48 | 2.6762 | 6.9 | (1,0,-1,2) |
| 35.69 | 2.5159 | 36.1 | (2,-3,1,1) |
| 35.69 | 2.5159 | 36.1 | (3,-1,-2,1) |
| 36.40 | 2.4685 | 53.7 | (3,-3,0,0) |
| 36.40 | 2.4685 | 26.9 | (3,0,-3,0) |
| 37.75 | 2.3830 | 100.0 | (2,-1,-1,2) |
| 39.74 | 2.2684 | 1.2 | (2,0,-2,2) |
| 46.99 | 1.9339 | 6.7 | (3,-4,1,1) |
| 46.99 | 1.9339 | 6.7 | (4,-1,-3,1) |
| 48.65 | 1.8715 | 1.0 | (3,0,-3,2) |
| 49.22 | 1.8514 | 2.9 | (4,0,-4,0) |
| 53.44 | 1.7145 | 9.1 | (2,-4,2,2) |
| 53.44 | 1.7145 | 18.2 | (4,-2,-2,2) |
| 54.97 | 1.6703 | 2.8 | (4,-1,-3,2) |
| 56.49 | 1.6291 | 4.9 | (3,-5,2,1) |
| 56.49 | 1.6291 | 9.7 | (5,-2,-3,1) |
| 56.99 | 1.6160 | 4.4 | (5,-4,-1,0) |
Energy Properties
Formation Energy/atom
-0.55414
eV/atom
Energy/atom
-35.19710
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.1971
eV/atom
Volume/atom
20.19
ų
c/a Ratio
0.6713
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
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.556
Element Family
N/A
Solute Fraction
0.444
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.563
Family
Hf-rich Multi-Component
Matrix Element
Hf · 0.556
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9952
Reference Citation
The crystal structure and related material properties of Hf5ZnSb3 were obtained from the Materials Project database (MP-ID: mp-9952, 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_Hf5ZnSb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.55114291
_cell_length_b 8.55114425
_cell_length_c 5.74022500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000275
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf5ZnSb3
_chemical_formula_sum 'Hf10 Zn2 Sb6'
_cell_volume 363.50294405
_cell_formula_units_Z 2
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
Hf Hf0 1 0.73222749 0.73222749 0.25000000 1.0
Hf Hf1 1 0.73222749 -0.00000000 0.75000000 1.0
Hf Hf2 1 -0.00000000 0.26777251 0.25000000 1.0
Hf Hf3 1 0.00000000 0.73222749 0.75000000 1.0
Hf Hf4 1 0.26777251 0.26777251 0.75000000 1.0
Hf Hf5 1 0.26777251 0.00000000 0.25000000 1.0
Hf Hf6 1 0.33333300 0.66666700 0.50000000 1.0
Hf Hf7 1 0.66666700 0.33333300 0.00000000 1.0
Hf Hf8 1 0.66666700 0.33333300 0.50000000 1.0
Hf Hf9 1 0.33333300 0.66666700 0.00000000 1.0
Zn Zn10 1 -0.00000000 -0.00000000 0.00000000 1.0
Zn Zn11 1 -0.00000000 -0.00000000 0.50000000 1.0
Sb Sb12 1 0.38669434 0.00000000 0.75000000 1.0
Sb Sb13 1 0.38669434 0.38669434 0.25000000 1.0
Sb Sb14 1 0.00000000 0.61330566 0.25000000 1.0
Sb Sb15 1 -0.00000000 0.38669434 0.75000000 1.0
Sb Sb16 1 0.61330566 0.61330566 0.75000000 1.0
Sb Sb17 1 0.61330566 -0.00000000 0.25000000 1.0
