Basic Information
Formula
YbCo3B2
MP-ID
mp-10058
Elements
3
Sites
6
Density
9.8792
g/cm³
Volume
62.44
ų
Cell a
4.9291
Å
Cell b
4.9291
Å
Cell c
2.9674
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
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 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.81 | 4.2687 | 39.2 | (1,0,-1,0) |
| 36.46 | 2.4645 | 5.2 | (1,1,-2,0) |
| 36.46 | 2.4645 | 10.5 | (2,-1,-1,0) |
| 36.89 | 2.4365 | 100.0 | (1,0,-1,1) |
| 42.35 | 2.1344 | 81.5 | (2,0,-2,0) |
| 47.99 | 1.8959 | 56.7 | (2,-1,-1,1) |
| 57.09 | 1.6134 | 6.2 | (3,-1,-2,0) |
| 62.61 | 1.4837 | 9.1 | (0,0,0,2) |
| 65.61 | 1.4229 | 2.9 | (3,0,-3,0) |
| 65.90 | 1.4175 | 12.1 | (2,1,-3,1) |
| 65.90 | 1.4175 | 24.1 | (3,-1,-2,1) |
| 66.74 | 1.4015 | 4.0 | (1,0,-1,2) |
| 73.86 | 1.2830 | 15.2 | (3,0,-3,1) |
| 74.67 | 1.2711 | 4.1 | (2,-1,-1,2) |
| 77.45 | 1.2323 | 14.5 | (4,-2,-2,0) |
| 78.51 | 1.2183 | 24.9 | (2,0,-2,2) |
| 81.26 | 1.1839 | 2.4 | (4,-1,-3,0) |
| 89.03 | 1.0996 | 16.4 | (4,-1,-3,1) |
| 89.80 | 1.0921 | 4.0 | (3,-1,-2,2) |
Energy Properties
Formation Energy/atom
-0.46122
eV/atom
Energy/atom
-15.61535
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.6154
eV/atom
Volume/atom
10.41
ų
c/a Ratio
0.6020
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
188.619
GPa
GVRH
118.119
GPa
Young's Modulus E
293.161
GPa
Poisson Ratio ν
0.241
Pugh Ratio K/G
1.597
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.023
Lame λ
109.873
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
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
0.5185
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.448%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3226
smaller = more stable mixing
VEC
7.833
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10058
Reference Citation
The crystal structure and related material properties of YbCo3B2 were obtained from the Materials Project database (MP-ID: mp-10058, 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_YbCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.92906586
_cell_length_b 4.92906586
_cell_length_c 2.96743805
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999802
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbCo3B2
_chemical_formula_sum 'Yb1 Co3 B2'
_cell_volume 62.43693042
_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
Yb Yb0 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
