Zr3Co
Traditional Materials TRAMP-ID: mp-1079065 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Zr3Co
MP-ID
mp-1079065
Elements
2
Sites
8
Density
7.1160
g/cm³
Volume
155.23
ų
Cell a
6.0551
Å
Cell b
6.0551
Å
Cell c
4.8887
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
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 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.90 | 3.5758 | 5.4 | (1,0,-1,1) |
| 29.50 | 3.0276 | 1.0 | (2,-1,-1,0) |
| 34.20 | 2.6219 | 24.2 | (2,0,-2,0) |
| 36.77 | 2.4444 | 26.8 | (0,0,0,2) |
| 38.98 | 2.3106 | 100.0 | (2,0,-2,1) |
| 45.78 | 1.9820 | 1.2 | (3,-1,-2,0) |
| 51.09 | 1.7879 | 14.9 | (2,0,-2,2) |
| 55.86 | 1.6459 | 1.5 | (3,0,-3,1) |
| 60.10 | 1.5395 | 1.6 | (3,-1,-2,2) |
| 61.23 | 1.5138 | 16.2 | (4,-2,-2,0) |
| 67.70 | 1.3840 | 18.4 | (2,0,-2,3) |
| 72.04 | 1.3110 | 2.4 | (4,0,-4,0) |
| 73.60 | 1.2870 | 18.3 | (4,-2,-2,2) |
| 75.01 | 1.2662 | 12.8 | (4,0,-4,1) |
| 78.21 | 1.2222 | 2.7 | (0,0,0,4) |
| 82.59 | 1.1682 | 1.3 | (5,-2,-3,1) |
| 83.72 | 1.1553 | 1.0 | (4,-4,0,2) |
| 83.72 | 1.1553 | 2.1 | (4,0,-4,2) |
| 88.20 | 1.1077 | 3.0 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
0.16636
eV/atom
Energy/atom
-20.20454
eV/atom
Energy above Hull
0.3316
eV/atom
Uncorrected Energy
-8.0670
eV/atom
Volume/atom
19.40
ų
c/a Ratio
0.8074
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0180
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000120
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.686
Family
Zr-based Alloy
Matrix Element
Zr · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1079065
Reference Citation
The crystal structure and related material properties of Zr3Co were obtained from the Materials Project database (MP-ID: mp-1079065, 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_Zr3Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05512022
_cell_length_b 6.05512022
_cell_length_c 4.88870100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000243
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3Co
_chemical_formula_sum 'Zr6 Co2'
_cell_volume 155.22784838
_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 0.82458000 0.17542000 0.25000000 1.0
Zr Zr1 1 0.82458000 0.64915900 0.25000000 1.0
Zr Zr2 1 0.35084100 0.17542000 0.25000000 1.0
Zr Zr3 1 0.17542000 0.82458000 0.75000000 1.0
Zr Zr4 1 0.17542000 0.35084100 0.75000000 1.0
Zr Zr5 1 0.64915900 0.82458000 0.75000000 1.0
Co Co6 1 0.33333300 0.66666700 0.25000000 1.0
Co Co7 1 0.66666700 0.33333300 0.75000000 1.0
