Basic Information
Formula
Hf6Zn6N
MP-ID
mp-1016107
Elements
3
Sites
26
Density
11.6736
g/cm³
Volume
420.31
ų
Cell a
8.4081
Å
Cell b
8.4081
Å
Cell c
8.4080
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fd-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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 |
|---|---|---|---|
| 12.90 | 6.8652 | 17.9 | (1,0,0) |
| 12.90 | 6.8651 | 17.9 | (0,0,1) |
| 21.13 | 4.2041 | 1.3 | (1,-1,0) |
| 21.13 | 4.2040 | 5.3 | (1,0,-1) |
| 21.13 | 4.2040 | 1.3 | (1,1,2) |
| 30.06 | 2.9727 | 50.9 | (2,0,2) |
| 30.06 | 2.9727 | 25.5 | (2,2,0) |
| 32.83 | 2.7280 | 9.8 | (2,-1,0) |
| 32.83 | 2.7280 | 9.8 | (1,-2,0) |
| 32.83 | 2.7280 | 39.1 | (2,0,-1) |
| 32.83 | 2.7279 | 39.1 | (1,0,-2) |
| 32.83 | 2.7279 | 19.5 | (1,1,3) |
| 37.04 | 2.4272 | 72.4 | (3,0,1) |
| 37.04 | 2.4272 | 18.1 | (3,1,0) |
| 37.04 | 2.4272 | 18.1 | (1,3,0) |
| 37.04 | 2.4272 | 36.2 | (1,1,-2) |
| 37.04 | 2.4272 | 72.4 | (1,0,3) |
| 39.37 | 2.2884 | 73.7 | (3,0,0) |
| 39.37 | 2.2884 | 100.0 | (3,0,2) |
| 39.37 | 2.2884 | 50.0 | (3,2,0) |
| 39.37 | 2.2884 | 50.0 | (2,2,-1) |
| 39.37 | 2.2884 | 100.0 | (3,1,3) |
| 39.37 | 2.2884 | 73.7 | (0,0,3) |
| 43.03 | 2.1021 | 17.0 | (2,-2,0) |
Energy Properties
Formation Energy/atom
-0.56165
eV/atom
Energy/atom
-26.21556
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.2156
eV/atom
Volume/atom
16.17
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
3.2643
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.007770
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Hf · 0.462
Element Family
5d-TM
Solute Fraction
0.538
Interstitial Fraction
0.077
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9110
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.5742
J/mol·K
Ω Parameter
0.2877
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.973%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4496
smaller = more stable mixing
VEC
7.769
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-38.993
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8292
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016107
Reference Citation
The crystal structure and related material properties of Hf6Zn6N were obtained from the Materials Project database (MP-ID: mp-1016107, 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_Hf6Zn6N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.40806343
_cell_length_b 8.40806263
_cell_length_c 8.40794569
_cell_angle_alpha 60.00046011
_cell_angle_beta 60.00046323
_cell_angle_gamma 60.00100212
_symmetry_Int_Tables_number 1
_chemical_formula_structural Hf6Zn6N
_chemical_formula_sum 'Hf12 Zn12 N2'
_cell_volume 420.31330387
_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 0.19004366 0.80995706 0.19004379 1.0
Hf Hf1 1 0.44004425 0.05995637 0.44004385 1.0
Hf Hf2 1 0.44004425 0.05995637 0.05995553 1.0
Hf Hf3 1 0.44004386 0.44004180 0.05995717 1.0
Hf Hf4 1 0.19004366 0.80995706 0.80995550 1.0
Hf Hf5 1 0.05995634 0.44004294 0.05995621 1.0
Hf Hf6 1 0.80995614 0.80995820 0.19004283 1.0
Hf Hf7 1 0.05995634 0.44004294 0.44004450 1.0
Hf Hf8 1 0.19004540 0.19004478 0.80995491 1.0
Hf Hf9 1 0.80995575 0.19004363 0.19004447 1.0
Hf Hf10 1 0.80995575 0.19004363 0.80995615 1.0
Hf Hf11 1 0.05995460 0.05995522 0.44004509 1.0
Zn Zn12 1 0.83174001 0.50477667 0.83174216 1.0
Zn Zn13 1 0.41826230 0.41826009 0.74521728 1.0
Zn Zn14 1 0.74522235 0.41825886 0.41825889 1.0
Zn Zn15 1 0.41826230 0.41826009 0.41825933 1.0
Zn Zn16 1 0.83173770 0.83173991 0.50478272 1.0
Zn Zn17 1 0.41825999 0.74522333 0.41825784 1.0
Zn Zn18 1 0.83173770 0.83173991 0.83174067 1.0
Zn Zn19 1 0.50477765 0.83174114 0.83174111 1.0
Zn Zn20 1 0.62500000 0.12500000 0.62500000 1.0
Zn Zn21 1 0.62500000 0.62500000 0.12500000 1.0
Zn Zn22 1 0.12500000 0.62500000 0.62500000 1.0
Zn Zn23 1 0.62500000 0.62500000 0.62500000 1.0
N N24 1 0.00000059 0.00000331 0.99999805 1.0
N N25 1 0.24999941 0.24999669 0.25000195 1.0
