YCo2B2C
High-Entropy Materials HEAMP-ID: mp-1025070 · Space group: I4/mmm (#139)
Basic Information
Formula
YCo2B2C
MP-ID
mp-1025070
Elements
4
Sites
6
Density
6.1504
g/cm³
Volume
64.91
ų
Cell a
5.7579
Å
Cell b
5.7579
Å
Cell c
5.7579
Å
α Angle
144.22
°
β Angle
144.22
°
γ Angle
51.50
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 21)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 17.10 | 5.1861 | 3.2 | (1,1,-1) |
| 26.62 | 3.3483 | 28.8 | (1,0,-1) |
| 34.59 | 2.5931 | 34.7 | (2,2,-2) |
| 36.33 | 2.4727 | 24.2 | (2,1,-2) |
| 40.02 | 2.2531 | 100.0 | (2,0,-1) |
| 50.71 | 1.8003 | 1.2 | (3,1,-2) |
| 51.04 | 1.7895 | 7.0 | (3,2,-3) |
| 51.68 | 1.7689 | 26.5 | (1,-1,1) |
| 59.06 | 1.5640 | 6.9 | (2,-1,-1) |
| 63.68 | 1.4613 | 21.4 | (3,1,-3) |
| 64.81 | 1.4386 | 8.5 | (3,0,-2) |
| 65.65 | 1.4222 | 23.5 | (4,2,-3) |
| 68.68 | 1.3667 | 1.9 | (4,3,-4) |
| 72.97 | 1.2965 | 4.1 | (4,4,-4) |
| 75.59 | 1.2580 | 4.3 | (4,1,-3) |
| 76.10 | 1.2508 | 7.7 | (2,-2,0) |
| 82.29 | 1.1717 | 1.3 | (2,-1,-2) |
| 86.36 | 1.1266 | 8.7 | (4,0,-2) |
| 87.37 | 1.1161 | 1.9 | (3,0,-3) |
| 89.42 | 1.0958 | 1.5 | (5,4,-5) |
| 89.65 | 1.0936 | 17.5 | (3,-1,-2) |
Energy Properties
Formation Energy/atom
-0.42450
eV/atom
Energy/atom
-7.65212
eV/atom
Energy above Hull
0.0277
eV/atom
Uncorrected Energy
-7.6521
eV/atom
Volume/atom
10.82
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
0.3218
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.004960
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.500
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
0.3938
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
30.080%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3911
smaller = more stable mixing
VEC
5.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-64.827
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1025070
Reference Citation
The crystal structure and related material properties of YCo2B2C were obtained from the Materials Project database (MP-ID: mp-1025070, 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_YCo2B2C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75791984
_cell_length_b 5.75791984
_cell_length_c 5.75791984
_cell_angle_alpha 144.21833616
_cell_angle_beta 144.21833616
_cell_angle_gamma 51.50092817
_symmetry_Int_Tables_number 1
_chemical_formula_structural YCo2B2C
_chemical_formula_sum 'Y1 Co2 B2 C1'
_cell_volume 64.90664528
_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
Y Y0 1 0.50000000 0.50000000 0.00000000 1.0
Co Co1 1 0.75000000 0.25000000 0.50000000 1.0
Co Co2 1 0.25000000 0.75000000 0.50000000 1.0
B B3 1 0.14546600 0.14546600 0.00000000 1.0
B B4 1 0.85453400 0.85453400 0.00000000 1.0
C C5 1 0.00000000 0.00000000 0.00000000 1.0
