Ti6Si2B

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-11750 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Ti6Si2B

MP-ID

mp-11750

Elements

Sites

Density

4.4741

g/cm³

Volume

131.46

Å³

Cell a

6.7776

Cell b

6.7776

Cell c

3.3044

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
26.30	3.3888	4.9	(2,-1,-1,0)
26.98	3.3044	2.6	(0,0,0,1)
31.06	2.8795	9.6	(1,0,-1,1)
38.03	2.3659	100.0	(2,-1,-1,1)
40.67	2.2185	67.3	(3,-1,-2,0)
41.14	2.1943	33.0	(2,-2,0,1)
41.14	2.1943	16.5	(2,0,-2,1)
46.41	1.9565	12.5	(3,-3,0,0)
46.41	1.9565	6.3	(3,0,-3,0)
49.49	1.8419	17.1	(3,-1,-2,1)
54.13	1.6944	3.2	(4,-2,-2,0)
55.63	1.6522	15.0	(0,0,0,2)
56.53	1.6279	6.7	(4,-1,-3,0)
63.39	1.4674	1.2	(4,0,-4,0)
63.73	1.4603	16.1	(4,-1,-3,1)
69.85	1.3466	1.6	(5,-2,-3,0)
70.18	1.3411	1.9	(0,4,-4,1)
70.18	1.3411	3.8	(4,0,-4,1)
71.15	1.3251	7.3	(2,-3,1,2)
71.15	1.3251	14.7	(3,-1,-2,2)
74.01	1.2808	2.7	(5,-1,-4,0)
75.28	1.2623	5.4	(3,-3,0,2)
75.28	1.2623	2.7	(3,0,-3,2)
76.37	1.2470	13.6	(5,-3,-2,1)

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Energy Properties

Formation Energy/atom

-0.68545

eV/atom

Energy/atom

-12.07661

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.0766

eV/atom

Volume/atom

14.61

Å³

c/a Ratio

0.4876

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

149.647

GPa

G_VRH

105.780

GPa

Young's Modulus E

256.826

GPa

Poisson Ratio ν

0.214

Pugh Ratio K/G

1.415

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.107

Lame λ

79.127

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.333

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

0.2054

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.775%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1955

smaller = more stable mixing

VEC

3.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-66.286

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmitc aaadslim aaaemefa aaaeqpvf aaafsrfs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11750

Reference Citation

The crystal structure and related material properties of Ti6Si2B were obtained from the Materials Project database (MP-ID: mp-11750, 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_Ti6Si2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77759024
_cell_length_b   6.77759084
_cell_length_c   3.30442852
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000206
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti6Si2B
_chemical_formula_sum   'Ti6 Si2 B1'
_cell_volume   131.45516063
_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  0.23861374  1.00000000  0.50000000  1.0
  Ti  Ti1  1  0.76138626  0.76138626  0.50000000  1.0
  Ti  Ti2  1  0.00000000  0.23861374  0.50000000  1.0
  Ti  Ti3  1  0.59975625  0.00000000  -0.00000000  1.0
  Ti  Ti4  1  0.40024375  0.40024375  0.00000000  1.0
  Ti  Ti5  1  1.00000000  0.59975625  -0.00000000  1.0
  Si  Si6  1  0.33333300  0.66666700  0.50000000  1.0
  Si  Si7  1  0.66666700  0.33333300  0.50000000  1.0
  B  B8  1  -0.00000000  -0.00000000  0.00000000  1.0

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