Basic Information
Formula
ZrSbRu
MP-ID
mp-31457
Elements
3
Sites
3
Density
8.2765
g/cm³
Volume
63.01
ų
Cell a
4.4666
Å
Cell b
4.4666
Å
Cell c
4.4666
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
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 |
|---|---|---|---|
| 24.41 | 3.6469 | 43.8 | (1,0,0) |
| 24.41 | 3.6469 | 14.6 | (0,0,1) |
| 28.26 | 3.1583 | 32.3 | (1,1,0) |
| 40.39 | 2.2333 | 33.3 | (1,2,1) |
| 40.39 | 2.2333 | 100.0 | (2,1,1) |
| 40.39 | 2.2333 | 66.7 | (1,1,2) |
| 47.75 | 1.9046 | 7.0 | (2,2,1) |
| 47.75 | 1.9046 | 16.2 | (2,1,2) |
| 47.75 | 1.9046 | 4.6 | (1,0,2) |
| 50.02 | 1.8235 | 4.3 | (0,2,0) |
| 50.02 | 1.8235 | 2.2 | (2,0,0) |
| 50.02 | 1.8235 | 2.2 | (0,0,2) |
| 58.44 | 1.5792 | 11.0 | (2,2,0) |
| 58.44 | 1.5792 | 22.0 | (2,0,2) |
| 64.28 | 1.4492 | 1.9 | (1,3,1) |
| 64.28 | 1.4492 | 2.8 | (1,-2,0) |
| 64.28 | 1.4492 | 2.8 | (3,1,1) |
| 64.28 | 1.4492 | 3.7 | (2,0,-1) |
| 66.16 | 1.4125 | 1.8 | (3,2,1) |
| 66.16 | 1.4125 | 5.5 | (2,1,-1) |
| 66.16 | 1.4125 | 2.7 | (2,1,3) |
| 73.44 | 1.2894 | 16.5 | (1,3,0) |
| 73.44 | 1.2894 | 11.0 | (1,-2,1) |
| 73.44 | 1.2894 | 22.0 | (3,2,3) |
Energy Properties
Formation Energy/atom
-0.66766
eV/atom
Energy/atom
-25.29454
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.2945
eV/atom
Volume/atom
21.00
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
0.0002
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
136.523
GPa
GVRH
45.611
GPa
Young's Modulus E
123.122
GPa
Poisson Ratio ν
0.350
Pugh Ratio K/G
2.993
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.063
Lame λ
106.116
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.595
Family
Zr-rich Multi-Component
Matrix Element
Zr · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31457
Reference Citation
The crystal structure and related material properties of ZrSbRu were obtained from the Materials Project database (MP-ID: mp-31457, 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_ZrSbRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46656747
_cell_length_b 4.46656814
_cell_length_c 4.46656665
_cell_angle_alpha 59.99999585
_cell_angle_beta 59.99999093
_cell_angle_gamma 59.99999451
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSbRu
_chemical_formula_sum 'Zr1 Sb1 Ru1'
_cell_volume 63.00958546
_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
Sb Sb1 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru2 1 0.25000000 0.25000000 0.25000000 1.0
