TbCo3B2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-3040 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

TbCo3B2

MP-ID

mp-3040

Elements

Sites

Density

9.2217

g/cm³

Volume

64.35

Å³

Cell a

5.0369

Cell b

5.0369

Cell c

2.9287

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

Yes

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
20.36	4.3621	35.4	(0,1,-1,0)
20.36	4.3621	35.4	(1,0,-1,0)
20.36	4.3621	35.4	(1,-1,0,0)
35.65	2.5185	15.2	(1,1,-2,0)
35.65	2.5185	15.2	(1,-2,1,0)
35.65	2.5185	15.2	(2,-1,-1,0)
36.97	2.4315	100.0	(0,1,-1,1)
36.97	2.4315	100.0	(1,0,-1,1)
36.97	2.4315	100.0	(1,-1,0,1)
41.40	2.1811	91.3	(0,2,-2,0)
41.40	2.1811	91.3	(2,0,-2,0)
41.40	2.1810	91.3	(2,-2,0,0)
47.62	1.9095	58.8	(1,1,-2,1)
47.62	1.9095	58.8	(1,-2,1,1)
47.62	1.9095	58.8	(2,-1,-1,1)
55.76	1.6487	2.9	(1,2,-3,0)
55.76	1.6487	2.9	(2,1,-3,0)
55.76	1.6487	2.9	(1,-3,2,0)
55.76	1.6487	2.9	(3,-1,-2,0)
55.76	1.6487	2.9	(2,-3,1,0)
55.76	1.6487	2.9	(3,-2,-1,0)
63.53	1.4643	27.5	(0,0,0,2)
64.04	1.4540	2.8	(0,3,-3,0)
64.04	1.4540	2.8	(3,0,-3,0)

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Energy Properties

Formation Energy/atom

-0.47092

eV/atom

Energy/atom

-7.03707

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.6802

eV/atom

Volume/atom

10.72

Å³

c/a Ratio

0.5814

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8769

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.013630

μB/Å³

Elastic Properties

K_VRH

205.718

GPa

G_VRH

120.709

GPa

Young's Modulus E

302.886

GPa

Poisson Ratio ν

0.255

Pugh Ratio K/G

1.704

Vickers Hardness Est.

14.699

GPa

Ductility

Ductile

Anisotropy

0.208

Lame λ

125.245

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

0.5434

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

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.656

Family

Co-based Alloy

Matrix Element

Co · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2080

Homogeneous Poisson ν

0.2550

Debye Temperature

659.9

Sound Velocity

4,018.8

m/s

Homogeneity

0.2550

Related Tasks

Related computation task IDs (5)

aaadmwbc aaadryta aaaelwpa aaaeurlx aaafxhfb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3040

Reference Citation

The crystal structure and related material properties of TbCo3B2 were obtained from the Materials Project database (MP-ID: mp-3040, 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_TbCo3B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03689182
_cell_length_b   5.03689635
_cell_length_c   2.92865700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99947206
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbCo3B2
_chemical_formula_sum   'Tb1 Co3 B2'
_cell_volume   64.34682015
_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
  Tb  Tb0  1  -0.00000000  0.00000000  -0.00000000  1.0
  Co  Co1  1  0.50000000  0.00000000  0.50000000  1.0
  Co  Co2  1  -0.00000000  0.50000000  0.50000000  1.0
  Co  Co3  1  0.50000000  0.50000000  0.50000000  1.0
  B  B4  1  0.33333457  0.66666190  0.00000000  1.0
  B  B5  1  0.66666543  0.33333810  0.00000000  1.0

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