Basic Information
Formula
Zr2V3Ru
MP-ID
mp-1102307
Elements
3
Sites
12
Density
7.3213
g/cm³
Volume
197.93
ų
Cell a
5.2831
Å
Cell b
5.2831
Å
Cell c
8.1885
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
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 |
|---|---|---|---|
| 19.40 | 4.5753 | 2.3 | (1,0,-1,0) |
| 19.40 | 4.5753 | 2.3 | (0,1,-1,0) |
| 19.40 | 4.5753 | 2.3 | (1,-1,0,0) |
| 21.71 | 4.0943 | 11.6 | (0,0,0,2) |
| 33.94 | 2.6416 | 57.0 | (2,-1,-1,0) |
| 33.94 | 2.6416 | 28.5 | (1,-2,1,0) |
| 38.40 | 2.3441 | 25.5 | (1,0,-1,3) |
| 38.40 | 2.3441 | 51.0 | (1,-1,0,3) |
| 39.39 | 2.2877 | 1.4 | (2,0,-2,0) |
| 39.39 | 2.2877 | 1.4 | (0,2,-2,0) |
| 39.39 | 2.2877 | 1.4 | (2,-2,0,0) |
| 40.65 | 2.2197 | 100.0 | (2,-1,-1,2) |
| 40.65 | 2.2197 | 50.0 | (1,-2,1,2) |
| 40.96 | 2.2033 | 20.7 | (2,0,-2,1) |
| 40.96 | 2.2033 | 41.4 | (2,-2,0,1) |
| 44.24 | 2.0471 | 16.3 | (0,0,0,4) |
| 45.42 | 1.9971 | 5.1 | (2,0,-2,2) |
| 45.42 | 1.9971 | 5.1 | (0,2,-2,2) |
| 45.42 | 1.9971 | 5.1 | (2,-2,0,2) |
| 48.73 | 1.8686 | 14.9 | (1,0,-1,4) |
| 56.91 | 1.6181 | 1.0 | (1,1,-2,4) |
| 56.91 | 1.6181 | 1.0 | (2,-1,-1,4) |
| 56.91 | 1.6181 | 1.0 | (1,-2,1,4) |
| 60.00 | 1.5419 | 2.3 | (1,0,-1,5) |
Energy Properties
Formation Energy/atom
-0.27514
eV/atom
Energy/atom
-19.14061
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.1406
eV/atom
Volume/atom
16.49
ų
c/a Ratio
1.5499
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
V · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.683
Family
V-rich Multi-Component
Matrix Element
V · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1102307
Reference Citation
The crystal structure and related material properties of Zr2V3Ru were obtained from the Materials Project database (MP-ID: mp-1102307, 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_Zr2V3Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.28313095
_cell_length_b 5.28312711
_cell_length_c 8.18851428
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99996073
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2V3Ru
_chemical_formula_sum 'Zr4 V6 Ru2'
_cell_volume 197.93306519
_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 0.33333200 0.66666700 0.44019681 1.0
Zr Zr1 1 0.66666800 0.33333300 0.55980319 1.0
Zr Zr2 1 0.66666800 0.33333300 0.94019681 1.0
Zr Zr3 1 0.33333200 0.66666700 0.05980319 1.0
V V4 1 0.83116575 0.16883425 0.25000000 1.0
V V5 1 0.83116575 0.66233250 0.25000000 1.0
V V6 1 0.33766750 0.16883425 0.25000000 1.0
V V7 1 0.16883425 0.83116575 0.75000000 1.0
V V8 1 0.16883425 0.33766750 0.75000000 1.0
V V9 1 0.66233250 0.83116575 0.75000000 1.0
Ru Ru10 1 0.00000000 0.00000000 0.50000000 1.0
Ru Ru11 1 0.00000000 0.00000000 -0.00000000 1.0
