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ZrNi(OF)6

High-Entropy Materials HEA

MP-ID: mp-1104005 · Space group: R-3 (#148)

Basic Information

Formula
ZrNi(OF)6
MP-ID
mp-1104005
Elements
4
Sites
14
Density
2.8868
g/cm³
Volume
207.02
ų
Cell a
5.9512
Å
Cell b
5.9512
Å
Cell c
5.9512
Å
α Angle
96.02
°
β Angle
96.02
°
γ Angle
96.02
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.07 5.8777 2.0 (1,0,0)
20.07 4.4233 100.0 (1,0,-1)
22.61 3.9322 46.9 (1,0,1)
22.61 3.9322 23.5 (1,1,0)
25.20 3.5343 5.9 (1,1,-1)
30.42 2.9388 17.2 (2,0,0)
32.43 2.7611 9.6 (2,-1,0)
32.43 2.7611 4.8 (2,0,-1)
35.14 2.5538 4.8 (2,-1,-1)
35.72 2.5134 1.5 (1,0,2)
35.72 2.5134 3.0 (2,1,0)
36.71 2.4478 31.0 (2,-1,1)
36.71 2.4478 15.5 (2,1,-1)
40.80 2.2116 3.0 (2,0,-2)
43.73 2.0699 6.0 (2,1,-2)
46.17 1.9661 9.8 (2,2,0)
46.34 1.9592 2.1 (3,0,0)
46.34 1.9592 1.0 (2,2,-1)
47.15 1.9277 3.1 (1,0,-3)
47.15 1.9277 6.2 (3,0,-1)
50.82 1.7966 9.9 (1,0,3)
50.82 1.7966 19.8 (3,1,0)
50.98 1.7914 4.1 (3,-1,1)
50.98 1.7914 2.0 (3,1,-1)
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Energy Properties

Formation Energy/atom
-1.01376
eV/atom
Energy/atom
-4.97826
eV/atom
Energy above Hull
0.9298
eV/atom
Uncorrected Energy
-4.3043
eV/atom
Volume/atom
14.79
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
14.0003
μB
Mag. Ordering
FM
Mag. Sites
7
Magnetization/Volume
0.067630
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.429
Element Family
Metalloid-Nonmetal
Solute Fraction
0.571
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1033
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1725
J/mol·K
Ω Parameter
2.9522
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
46.770%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7806
smaller = more stable mixing
VEC
4.857
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7958
SS Former
0
Phase Tendency
IM

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1104005
Reference Citation

The crystal structure and related material properties of ZrNi(OF)6 were obtained from the Materials Project database (MP-ID: mp-1104005, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_ZrNi(OF)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95120102
_cell_length_b   5.95120102
_cell_length_c   5.95120160
_cell_angle_alpha   96.01868810
_cell_angle_beta   96.01868810
_cell_angle_gamma   96.01869939
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrNi(OF)6
_chemical_formula_sum   'Zr1 Ni1 O6 F6'
_cell_volume   207.02021686
_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  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.78866300  0.44024000  0.60197300  1.0
  O  O3  1  0.44024000  0.60197300  0.78866300  1.0
  O  O4  1  0.60197300  0.78866300  0.44024000  1.0
  O  O5  1  0.21133700  0.55976000  0.39802700  1.0
  O  O6  1  0.55976000  0.39802700  0.21133700  1.0
  O  O7  1  0.39802700  0.21133700  0.55976000  1.0
  F  F8  1  0.71382400  0.81390500  0.07305000  1.0
  F  F9  1  0.81390500  0.07305000  0.71382400  1.0
  F  F10  1  0.07305000  0.71382400  0.81390500  1.0
  F  F11  1  0.28617600  0.18609500  0.92695000  1.0
  F  F12  1  0.18609500  0.92695000  0.28617600  1.0
  F  F13  1  0.92695000  0.28617600  0.18609500  1.0
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