Basic Information
Formula
UCo3B2
MP-ID
mp-10056
Elements
3
Sites
6
Density
11.3441
g/cm³
Volume
63.89
ų
Cell a
4.9593
Å
Cell b
4.9593
Å
Cell c
2.9995
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.68 | 4.2949 | 59.7 | (1,-1,0,0) |
| 20.68 | 4.2948 | 29.8 | (1,0,-1,0) |
| 29.79 | 2.9995 | 1.6 | (0,0,0,1) |
| 36.23 | 2.4796 | 10.6 | (1,-2,1,0) |
| 36.23 | 2.4796 | 21.1 | (2,-1,-1,0) |
| 36.54 | 2.4591 | 100.0 | (1,-1,0,1) |
| 36.54 | 2.4591 | 50.0 | (1,0,-1,1) |
| 42.08 | 2.1474 | 70.0 | (2,-2,0,0) |
| 42.08 | 2.1474 | 35.0 | (2,0,-2,0) |
| 47.58 | 1.9111 | 27.6 | (1,-2,1,1) |
| 47.58 | 1.9111 | 27.6 | (2,-1,-1,1) |
| 47.58 | 1.9111 | 27.6 | (1,1,-2,1) |
| 56.71 | 1.6233 | 4.8 | (2,-3,1,0) |
| 56.71 | 1.6233 | 2.4 | (3,-2,-1,0) |
| 56.71 | 1.6233 | 2.4 | (1,2,-3,0) |
| 56.71 | 1.6233 | 2.4 | (3,-1,-2,0) |
| 56.71 | 1.6233 | 2.4 | (2,1,-3,0) |
| 61.87 | 1.4998 | 12.1 | (0,0,0,2) |
| 65.16 | 1.4316 | 2.1 | (3,-3,0,0) |
| 65.16 | 1.4316 | 2.1 | (0,3,-3,0) |
| 65.16 | 1.4316 | 2.1 | (3,0,-3,0) |
| 65.37 | 1.4276 | 18.8 | (2,-3,1,1) |
| 65.37 | 1.4276 | 18.8 | (3,-2,-1,1) |
| 65.37 | 1.4276 | 9.4 | (3,-1,-2,1) |
Energy Properties
Formation Energy/atom
-0.42920
eV/atom
Energy/atom
-8.10427
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.7639
eV/atom
Volume/atom
10.65
ų
c/a Ratio
0.6048
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.5668
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.024520
μB/ų
Elastic Properties
KVRH
479.093
GPa
GVRH
147.434
GPa
Young's Modulus E
401.152
GPa
Poisson Ratio ν
0.360
Pugh Ratio K/G
3.250
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-2.884
Lame λ
380.804
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
0.5329
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.448%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2220
smaller = more stable mixing
VEC
6.600
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-10056
Reference Citation
The crystal structure and related material properties of UCo3B2 were obtained from the Materials Project database (MP-ID: mp-10056, 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_UCo3B2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.95925820
_cell_length_b 4.95927530
_cell_length_c 2.99949579
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00011740
_symmetry_Int_Tables_number 1
_chemical_formula_structural UCo3B2
_chemical_formula_sum 'U1 Co3 B2'
_cell_volume 63.88712022
_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
U U0 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 0.66666938 0.33333419 0.00000000 1.0
B B5 1 0.33333062 0.66666581 -0.00000000 1.0
