Basic Information
Formula
Zr3O
MP-ID
mp-1017
Elements
2
Sites
8
Density
6.6998
g/cm³
Volume
143.59
ų
Cell a
5.6500
Å
Cell b
5.6500
Å
Cell c
5.1939
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_322
Point Group
622
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
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 |
|---|---|---|---|
| 18.13 | 4.8930 | 1.2 | (1,0,-1,0) |
| 18.13 | 4.8930 | 1.2 | (1,-1,0,0) |
| 18.13 | 4.8930 | 1.2 | (0,1,-1,0) |
| 25.00 | 3.5615 | 1.1 | (1,0,-1,1) |
| 25.00 | 3.5615 | 1.1 | (1,0,-1,-1) |
| 25.00 | 3.5615 | 1.1 | (1,-1,0,-1) |
| 31.67 | 2.8250 | 18.6 | (2,-1,-1,0) |
| 31.67 | 2.8250 | 18.6 | (1,1,-2,0) |
| 31.67 | 2.8250 | 18.6 | (1,-2,1,0) |
| 34.54 | 2.5970 | 67.4 | (0,0,0,2) |
| 36.20 | 2.4817 | 50.0 | (2,-1,-1,1) |
| 36.20 | 2.4817 | 50.0 | (2,-1,-1,-1) |
| 36.20 | 2.4817 | 100.0 | (1,1,-2,-1) |
| 36.20 | 2.4817 | 50.0 | (1,1,-2,1) |
| 36.20 | 2.4817 | 50.0 | (1,-2,1,-1) |
| 47.56 | 1.9119 | 9.2 | (2,-1,-1,2) |
| 47.56 | 1.9119 | 9.2 | (1,-2,1,2) |
| 47.56 | 1.9119 | 9.2 | (1,1,-2,-2) |
| 47.56 | 1.9119 | 9.2 | (2,-1,-1,-2) |
| 47.56 | 1.9119 | 9.2 | (1,1,-2,2) |
| 47.56 | 1.9119 | 9.2 | (1,-2,1,-2) |
| 56.41 | 1.6310 | 19.5 | (3,0,-3,0) |
| 56.41 | 1.6310 | 19.5 | (3,-3,0,0) |
| 56.41 | 1.6310 | 19.5 | (0,3,-3,0) |
Energy Properties
Formation Energy/atom
-1.53874
eV/atom
Energy/atom
-9.18650
eV/atom
Energy above Hull
0.0074
eV/atom
Uncorrected Energy
-20.0905
eV/atom
Volume/atom
17.95
ų
c/a Ratio
0.9193
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
132.953
GPa
GVRH
59.206
GPa
Young's Modulus E
154.660
GPa
Poisson Ratio ν
0.306
Pugh Ratio K/G
2.246
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.283
Lame λ
93.482
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.846
Family
Zr-based Alloy
Matrix Element
Zr · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1017
Reference Citation
The crystal structure and related material properties of Zr3O were obtained from the Materials Project database (MP-ID: mp-1017, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Zr3O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64998866
_cell_length_b 5.64998406
_cell_length_c 5.19391355
_cell_angle_alpha 90.00004561
_cell_angle_beta 89.99997208
_cell_angle_gamma 120.00001137
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3O
_chemical_formula_sum 'Zr6 O2'
_cell_volume 143.58864502
_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
Zr Zr0 1 0.99999925 0.66056433 0.49999993 1.0
Zr Zr1 1 0.99999776 0.33943348 0.00000108 1.0
Zr Zr2 1 0.66056574 0.66056762 0.99999830 1.0
Zr Zr3 1 0.66056811 0.00000216 0.49999948 1.0
Zr Zr4 1 0.33943199 0.33943442 0.50000043 1.0
Zr Zr5 1 0.33943668 0.00000013 0.00000076 1.0
O O6 1 0.66666821 0.33333305 0.74999009 1.0
O O7 1 0.33333227 0.66666681 0.25000992 1.0
