YCo4B

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10463 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

YCo4B

MP-ID

mp-10463

Elements

Sites

Density

7.4836

g/cm³

Volume

148.87

Å³

Cell a

5.0191

Cell b

5.0191

Cell c

6.8238

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

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
24.28	3.6661	1.6	(1,0,-1,1)
33.39	2.6838	20.6	(1,-1,0,2)
33.39	2.6838	41.3	(1,0,-1,2)
35.78	2.5095	20.3	(2,-1,-1,0)
38.21	2.3553	11.1	(2,-1,-1,1)
38.21	2.3553	5.5	(1,1,-2,1)
39.62	2.2746	16.4	(0,0,0,3)
41.55	2.1733	79.6	(2,0,-2,0)
43.71	2.0708	12.0	(2,0,-2,1)
44.83	2.0216	100.0	(2,-1,-1,2)
44.98	2.0153	10.0	(1,0,-1,3)
49.74	1.8330	18.1	(2,0,-2,2)
53.73	1.7060	14.5	(0,0,0,4)
58.76	1.5714	8.2	(2,0,-2,3)
62.77	1.4802	6.3	(3,-2,-1,2)
62.77	1.4802	12.6	(3,-1,-2,2)
64.29	1.4489	3.4	(3,0,-3,0)
65.91	1.4173	3.0	(3,0,-3,1)
66.24	1.4108	9.9	(2,-1,-1,4)
68.79	1.3648	1.3	(0,0,0,5)
70.13	1.3419	14.0	(2,0,-2,4)
70.63	1.3336	23.6	(3,0,-3,2)
70.74	1.3318	1.5	(3,-2,-1,3)
70.74	1.3318	3.1	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-0.27026

eV/atom

Energy/atom

-7.22395

eV/atom

Energy above Hull

0.0086

eV/atom

Uncorrected Energy

-7.2240

eV/atom

Volume/atom

12.41

Å³

c/a Ratio

1.3596

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.2762

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.048880

μB/Å³

Elastic Properties

K_VRH

173.919

GPa

G_VRH

65.313

GPa

Young's Modulus E

174.140

GPa

Poisson Ratio ν

0.333

Pugh Ratio K/G

2.663

Vickers Hardness Est.

4.331

GPa

Ductility

Brittle

Anisotropy

0.073

Lame λ

130.377

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.3352

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.575%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2644

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.243

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.785

Family

Co-based Alloy

Matrix Element

Co · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0730

Homogeneous Poisson ν

0.3330

Debye Temperature

426.1

Sound Velocity

3,314.0

m/s

Homogeneity

0.3330

Related Tasks

Related computation task IDs (5)

aaadmtqc aaadsnoe aaaefmkb aaaeutws aaafjkem

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10463

Reference Citation

The crystal structure and related material properties of YCo4B were obtained from the Materials Project database (MP-ID: mp-10463, 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_YCo4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01905017
_cell_length_b   5.01905017
_cell_length_c   6.82378100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000225
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YCo4B
_chemical_formula_sum   'Y2 Co8 B2'
_cell_volume   148.86711639
_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
  Y  Y0  1  0.00000000  0.00000000  0.50000000  1.0
  Y  Y1  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co2  1  0.33333300  0.66666700  0.00000000  1.0
  Co  Co3  1  0.66666700  0.33333300  0.00000000  1.0
  Co  Co4  1  0.50000000  0.00000000  0.28825600  1.0
  Co  Co5  1  0.50000000  0.50000000  0.28825600  1.0
  Co  Co6  1  0.00000000  0.50000000  0.28825600  1.0
  Co  Co7  1  0.50000000  0.00000000  0.71174400  1.0
  Co  Co8  1  0.50000000  0.50000000  0.71174400  1.0
  Co  Co9  1  0.00000000  0.50000000  0.71174400  1.0
  B  B10  1  0.66666700  0.33333300  0.50000000  1.0
  B  B11  1  0.33333300  0.66666700  0.50000000  1.0

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