Ti6Ge2B

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080829 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Ti6Ge2B

MP-ID

mp-1080829

Elements

Sites

Density

5.4568

g/cm³

Volume

134.90

Å³

Cell a

6.8148

Cell b

6.8148

Cell c

3.3540

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

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
15.01	5.9018	9.1	(1,0,-1,0)
26.15	3.4074	7.4	(2,-1,-1,0)
26.58	3.3540	13.2	(0,0,0,1)
30.29	2.9509	1.6	(2,0,-2,0)
37.63	2.3903	100.0	(2,-1,-1,1)
40.44	2.2307	17.9	(3,-2,-1,0)
40.44	2.2307	35.8	(3,-1,-2,0)
40.73	2.2155	48.8	(2,0,-2,1)
46.14	1.9673	29.8	(3,0,-3,0)
49.05	1.8574	17.6	(3,-1,-2,1)
49.05	1.8574	8.8	(2,1,-3,1)
53.81	1.7037	3.4	(4,-2,-2,0)
53.81	1.7037	1.7	(2,2,-4,0)
54.04	1.6969	1.2	(3,-3,0,1)
54.04	1.6969	2.5	(3,0,-3,1)
54.74	1.6770	15.8	(0,0,0,2)
56.20	1.6369	4.3	(4,-1,-3,0)
56.20	1.6369	2.2	(3,1,-4,0)
61.00	1.5190	3.6	(4,-2,-2,1)
61.00	1.5190	1.8	(2,2,-4,1)
61.64	1.5046	1.5	(2,-1,-1,2)
63.21	1.4710	2.5	(4,-3,-1,1)
63.21	1.4710	5.0	(4,-1,-3,1)
69.41	1.3540	1.2	(5,-2,-3,0)

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Energy Properties

Formation Energy/atom

-0.66779

eV/atom

Energy/atom

-13.19188

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.1919

eV/atom

Volume/atom

14.99

Å³

c/a Ratio

0.4922

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.3517

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.633%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2264

smaller = more stable mixing

VEC

3.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.599

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.797

Family

Ti-based Alloy

Matrix Element

Ti · 0.667

Related Tasks

Related computation task IDs (5)

aaadohbj aaadvuaw aaaemmii aaaeqers aaafbapp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080829

Reference Citation

The crystal structure and related material properties of Ti6Ge2B were obtained from the Materials Project database (MP-ID: mp-1080829, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ti6Ge2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81480343
_cell_length_b   6.81480343
_cell_length_c   3.35399073
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000804
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti6Ge2B
_chemical_formula_sum   'Ti6 Ge2 B1'
_cell_volume   134.89601519
_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
  Ti  Ti0  1  0.00000000  0.76479110  0.00000000  1.0
  Ti  Ti1  1  0.23520890  0.23520890  -0.00000000  1.0
  Ti  Ti2  1  0.76479110  0.00000000  -0.00000000  1.0
  Ti  Ti3  1  -0.00000000  0.39463513  0.50000000  1.0
  Ti  Ti4  1  0.60536487  0.60536487  0.50000000  1.0
  Ti  Ti5  1  0.39463513  -0.00000000  0.50000000  1.0
  Ge  Ge6  1  0.33333300  0.66666700  0.00000000  1.0
  Ge  Ge7  1  0.66666700  0.33333300  -0.00000000  1.0
  B  B8  1  0.00000000  -0.00000000  0.50000000  1.0

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