Zr6Co23
Traditional Materials TRAMP-ID: mp-30569 · Space group: Fm-3m (#225)
Basic Information
Formula
Zr6Co23
MP-ID
mp-30569
Elements
2
Sites
29
Density
8.3591
g/cm³
Volume
377.99
ų
Cell a
8.1158
Å
Cell b
8.1159
Å
Cell c
8.1159
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
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 |
|---|---|---|---|
| 13.36 | 6.6266 | 5.2 | (1,1,1) |
| 13.36 | 6.6266 | 5.2 | (0,0,1) |
| 13.36 | 6.6265 | 5.2 | (0,1,0) |
| 13.36 | 6.6265 | 5.2 | (1,0,0) |
| 15.44 | 5.7388 | 12.9 | (1,0,1) |
| 15.44 | 5.7388 | 12.9 | (0,1,1) |
| 15.44 | 5.7387 | 12.9 | (1,1,0) |
| 26.91 | 3.3133 | 5.2 | (2,2,2) |
| 26.91 | 3.3133 | 5.2 | (0,0,2) |
| 26.91 | 3.3133 | 5.2 | (0,2,0) |
| 26.91 | 3.3133 | 5.2 | (2,0,0) |
| 31.17 | 2.8694 | 9.2 | (2,0,2) |
| 31.17 | 2.8694 | 9.2 | (0,2,2) |
| 31.17 | 2.8694 | 9.2 | (2,2,0) |
| 34.05 | 2.6332 | 4.5 | (2,2,3) |
| 34.05 | 2.6331 | 4.5 | (1,1,3) |
| 34.05 | 2.6331 | 4.5 | (2,3,2) |
| 34.05 | 2.6331 | 4.5 | (3,2,2) |
| 34.05 | 2.6331 | 4.5 | (1,3,1) |
| 34.05 | 2.6331 | 4.5 | (3,1,1) |
| 34.05 | 2.6331 | 4.5 | (0,1,-2) |
| 34.05 | 2.6331 | 4.5 | (1,0,-2) |
| 34.05 | 2.6331 | 4.5 | (0,2,-1) |
| 34.05 | 2.6331 | 4.5 | (1,-2,0) |
Energy Properties
Formation Energy/atom
-0.20158
eV/atom
Energy/atom
-15.40455
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.4046
eV/atom
Volume/atom
13.03
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
32.5887
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.086220
μB/ų
Elastic Properties
KVRH
173.449
GPa
GVRH
59.120
GPa
Young's Modulus E
159.265
GPa
Poisson Ratio ν
0.347
Pugh Ratio K/G
2.934
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
2.439
Lame λ
134.036
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.793
Element Family
N/A
Solute Fraction
0.207
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.888
Family
Co-based Alloy
Matrix Element
Co · 0.793
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30569
Reference Citation
The crystal structure and related material properties of Zr6Co23 were obtained from the Materials Project database (MP-ID: mp-30569, 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_Zr6Co23
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.11584254
_cell_length_b 8.11585027
_cell_length_c 8.11590663
_cell_angle_alpha 59.99933095
_cell_angle_beta 59.99925986
_cell_angle_gamma 59.99941610
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr6Co23
_chemical_formula_sum 'Zr6 Co23'
_cell_volume 377.99246389
_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 0.78817703 0.21182698 0.21180479 1.0
Zr Zr1 1 0.78819458 0.78818175 0.21181327 1.0
Zr Zr2 1 0.21183241 0.21181156 0.78817714 1.0
Zr Zr3 1 0.78817928 0.21182590 0.78819138 1.0
Zr Zr4 1 0.21183041 0.78817613 0.21180239 1.0
Zr Zr5 1 0.21182943 0.78817861 0.78819144 1.0
Co Co6 1 0.49999508 0.49999826 0.50000266 1.0
Co Co7 1 0.50000172 -0.00000267 -0.00000488 1.0
Co Co8 1 -0.00000664 -0.00000827 0.50000710 1.0
Co Co9 1 0.50000041 0.50000330 -0.00000094 1.0
Co Co10 1 -0.00000311 0.50000549 0.50000603 1.0
Co Co11 1 -0.00000362 0.50000513 -0.00000765 1.0
Co Co12 1 0.50000073 -0.00000113 0.50000519 1.0
Co Co13 1 0.37791917 0.37791871 0.37793418 1.0
Co Co14 1 0.62207878 0.62208191 0.13376145 1.0
Co Co15 1 0.13375713 0.62208653 0.62207746 1.0
Co Co16 1 0.62208756 0.13375733 0.62207759 1.0
Co Co17 1 0.86622863 0.37791448 0.37792811 1.0
Co Co18 1 0.37790793 0.86623935 0.37792565 1.0
Co Co19 1 0.37792191 0.37791756 0.86622573 1.0
Co Co20 1 0.62207951 0.62208056 0.62207885 1.0
Co Co21 1 0.17396133 0.17395847 0.17396504 1.0
Co Co22 1 0.82603030 0.82603653 0.52190172 1.0
Co Co23 1 0.52190270 0.82603730 0.82602803 1.0
Co Co24 1 0.82603844 0.52189392 0.82603212 1.0
Co Co25 1 0.47810165 0.17396153 0.17397142 1.0
Co Co26 1 0.17395934 0.47811757 0.17396373 1.0
Co Co27 1 0.17396273 0.17396128 0.47811260 1.0
Co Co28 1 0.82603515 0.82603692 0.82602938 1.0
