HfCo3B2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-7804 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

HfCo3B2

MP-ID

mp-7804

Elements

Sites

Density

10.5768

g/cm³

Volume

59.17

Å³

Cell a

4.7653

Cell b

4.7653

Cell c

3.0090

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
21.53	4.1269	38.6	(1,-1,0,0)
21.53	4.1269	19.3	(1,0,-1,0)
36.97	2.4313	50.0	(1,-1,0,1)
36.97	2.4313	100.0	(1,0,-1,1)
37.76	2.3827	7.5	(1,-2,1,0)
37.76	2.3827	14.9	(2,-1,-1,0)
43.88	2.0635	72.8	(2,-2,0,0)
43.88	2.0635	36.4	(2,0,-2,0)
48.75	1.8680	54.2	(2,-1,-1,1)
48.75	1.8680	27.1	(1,1,-2,1)
59.24	1.5598	3.0	(2,-3,1,0)
59.24	1.5598	3.0	(3,-2,-1,0)
59.24	1.5598	3.0	(3,-1,-2,0)
61.65	1.5045	14.3	(0,0,0,2)
66.10	1.4135	6.6	(1,0,-1,2)
67.66	1.3848	25.3	(3,-2,-1,1)
67.66	1.3848	25.3	(3,-1,-2,1)
68.17	1.3756	2.8	(3,-3,0,0)
68.17	1.3756	1.4	(3,0,-3,0)
74.60	1.2721	2.2	(1,-2,1,2)
74.60	1.2721	4.3	(2,-1,-1,2)
76.08	1.2511	14.1	(3,-3,0,1)
76.08	1.2511	7.1	(3,0,-3,1)
78.71	1.2157	24.5	(2,-2,0,2)

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Energy Properties

Formation Energy/atom

-0.52473

eV/atom

Energy/atom

-17.11587

eV/atom

Energy above Hull

0.0177

eV/atom

Uncorrected Energy

-8.0207

eV/atom

Volume/atom

9.86

Å³

c/a Ratio

0.6314

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

253.383

GPa

G_VRH

156.930

GPa

Young's Modulus E

390.229

GPa

Poisson Ratio ν

0.243

Pugh Ratio K/G

1.615

Vickers Hardness Est.

18.982

GPa

Ductility

Ductile

Anisotropy

0.065

Lame λ

148.763

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

High-Entropy Alloy Features

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

0.3571

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.975%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2504

smaller = more stable mixing

VEC

6.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-49.091

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.671

Family

Co-based Alloy

Matrix Element

Co · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0650

Homogeneous Poisson ν

0.2430

Debye Temperature

593.1

Sound Velocity

4,273.0

m/s

Homogeneity

0.2430

Related Tasks

Related computation task IDs (6)

aaadjkyj aaadmiae aaadsqqo aaaeuogt aaafanyi aaafiehf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7804

Reference Citation

The crystal structure and related material properties of HfCo3B2 were obtained from the Materials Project database (MP-ID: mp-7804, 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_HfCo3B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76532455
_cell_length_b   4.76532536
_cell_length_c   3.00897377
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000779
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfCo3B2
_chemical_formula_sum   'Hf1 Co3 B2'
_cell_volume   59.17442437
_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
  Hf  Hf0  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

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