Basic Information
Formula
ZrCo3B2
MP-ID
mp-10059
Elements
3
Sites
6
Density
7.9026
g/cm³
Volume
60.86
ų
Cell a
4.8289
Å
Cell b
4.8289
Å
Cell c
3.0139
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
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 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.25 | 4.1819 | 4.3 | (1,0,-1,0) |
| 29.64 | 3.0139 | 8.1 | (0,0,0,1) |
| 36.76 | 2.4451 | 100.0 | (1,0,-1,1) |
| 37.24 | 2.4145 | 4.8 | (2,-1,-1,0) |
| 43.27 | 2.0910 | 35.3 | (2,0,-2,0) |
| 43.27 | 2.0910 | 70.5 | (2,-2,0,0) |
| 48.30 | 1.8843 | 58.9 | (2,-1,-1,1) |
| 53.32 | 1.7180 | 4.7 | (2,0,-2,1) |
| 53.32 | 1.7180 | 9.5 | (2,-2,0,1) |
| 61.54 | 1.5069 | 13.4 | (0,0,0,2) |
| 66.84 | 1.3998 | 21.5 | (3,-1,-2,1) |
| 66.84 | 1.3998 | 10.8 | (2,-3,1,1) |
| 75.08 | 1.2652 | 4.9 | (3,0,-3,1) |
| 75.08 | 1.2652 | 9.8 | (3,-3,0,1) |
| 78.19 | 1.2225 | 33.0 | (2,0,-2,2) |
| 79.37 | 1.2072 | 12.3 | (4,-2,-2,0) |
| 79.37 | 1.2072 | 6.1 | (2,-4,2,0) |
| 86.93 | 1.1207 | 1.1 | (4,-2,-2,1) |
Energy Properties
Formation Energy/atom
-0.48141
eV/atom
Energy/atom
-13.33894
eV/atom
Energy above Hull
0.0519
eV/atom
Uncorrected Energy
-13.3389
eV/atom
Volume/atom
10.14
ų
c/a Ratio
0.6241
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0004
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
244.042
GPa
GVRH
140.108
GPa
Young's Modulus E
352.807
GPa
Poisson Ratio ν
0.259
Pugh Ratio K/G
1.742
Vickers Hardness Est.
15.825
GPa
Ductility
Ductile
Anisotropy
0.305
Lame λ
150.637
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.333
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.3050
Homogeneous Poisson ν
0.2590
Debye Temperature
643.4
K
Sound Velocity
4,679.6
m/s
Homogeneity
0.2590
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10059
Reference Citation
The crystal structure and related material properties of ZrCo3B2 were obtained from the Materials Project database (MP-ID: mp-10059, 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_ZrCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.82889376
_cell_length_b 4.82889328
_cell_length_c 3.01385539
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999645
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrCo3B2
_chemical_formula_sum 'Zr1 Co3 B2'
_cell_volume 60.86229369
_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
Co Co1 1 0.50000000 0.50000000 0.50000000 1.0
Co Co2 1 0.50000000 -0.00000000 0.50000000 1.0
Co Co3 1 0.00000000 0.50000000 0.50000000 1.0
B B4 1 0.66666700 0.33333300 0.00000000 1.0
B B5 1 0.33333300 0.66666700 -0.00000000 1.0
