Basic Information
Formula
ZrCuF6
MP-ID
mp-8096
Elements
3
Sites
8
Density
3.9058
g/cm³
Volume
114.26
ų
Cell a
5.5794
Å
Cell b
5.5794
Å
Cell c
5.5794
Å
α Angle
56.98
°
β Angle
56.98
°
γ Angle
56.98
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
hR
Stability
No
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 |
|---|---|---|---|
| 20.29 | 4.3776 | 2.2 | (1,0,0) |
| 23.12 | 3.8475 | 100.0 | (1,1,0) |
| 32.15 | 2.7838 | 23.7 | (2,1,1) |
| 33.68 | 2.6614 | 8.6 | (1,0,-1) |
| 33.68 | 2.6614 | 4.3 | (1,-1,0) |
| 38.98 | 2.3107 | 11.2 | (2,1,0) |
| 41.25 | 2.1888 | 6.7 | (2,0,0) |
| 47.25 | 1.9237 | 19.1 | (2,2,0) |
| 52.20 | 1.7524 | 26.1 | (3,2,1) |
| 52.96 | 1.7289 | 1.0 | (2,0,-1) |
| 54.26 | 1.6905 | 14.7 | (2,1,-1) |
| 56.34 | 1.6330 | 4.7 | (3,3,2) |
| 59.27 | 1.5591 | 6.6 | (3,1,0) |
| 59.27 | 1.5591 | 3.3 | (3,0,1) |
| 60.23 | 1.5366 | 3.1 | (1,1,-2) |
| 60.23 | 1.5366 | 6.2 | (2,-1,-1) |
| 67.26 | 1.3919 | 2.0 | (2,2,4) |
| 67.26 | 1.3919 | 3.9 | (4,2,2) |
| 70.19 | 1.3409 | 1.3 | (4,3,2) |
| 70.43 | 1.3370 | 3.7 | (4,3,3) |
| 70.81 | 1.3307 | 2.5 | (2,0,-2) |
| 73.90 | 1.2825 | 2.3 | (4,1,1) |
| 75.61 | 1.2576 | 2.5 | (1,0,-3) |
| 75.61 | 1.2576 | 5.0 | (3,0,-1) |
Energy Properties
Formation Energy/atom
-3.16724
eV/atom
Energy/atom
-6.18403
eV/atom
Energy above Hull
0.0119
eV/atom
Uncorrected Energy
-9.6707
eV/atom
Volume/atom
14.28
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
1.0000
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.008750
μB/ų
Elastic Properties
KVRH
13.999
GPa
GVRH
6.777
GPa
Young's Modulus E
17.506
GPa
Poisson Ratio ν
0.292
Pugh Ratio K/G
2.066
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
-3.227
Lame λ
9.481
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.750
Element Family
Metalloid-Nonmetal
Solute Fraction
0.250
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
-3.2270
Homogeneous Poisson ν
0.2920
Debye Temperature
216.7
K
Sound Velocity
1,469.8
m/s
Homogeneity
0.2920
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8096
Reference Citation
The crystal structure and related material properties of ZrCuF6 were obtained from the Materials Project database (MP-ID: mp-8096, 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_ZrCuF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.57940525
_cell_length_b 5.57940525
_cell_length_c 5.57940554
_cell_angle_alpha 56.98076572
_cell_angle_beta 56.98076578
_cell_angle_gamma 56.98076344
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCuF6
_chemical_formula_sum 'Zr1 Cu1 F6'
_cell_volume 114.26351908
_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 0.50000000 0.50000000 0.50000000 1.0
Cu Cu1 1 0.00000000 -0.00000000 0.00000000 1.0
F F2 1 0.64629645 0.85636130 0.24780898 1.0
F F3 1 0.14363870 0.75219102 0.35370355 1.0
F F4 1 0.24780898 0.64629645 0.85636130 1.0
F F5 1 0.35370355 0.14363870 0.75219102 1.0
F F6 1 0.75219102 0.35370355 0.14363870 1.0
F F7 1 0.85636130 0.24780898 0.64629645 1.0
