Ti6BeTe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201934 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Ti6BeTe2

MP-ID

mp-3201934

Elements

Sites

Density

5.8856

g/cm³

Volume

155.57

Å³

Cell a

7.0210

Cell b

7.0210

Cell c

3.6443

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
14.57	6.0804	36.1	(1,0,-1,0)
24.43	3.6443	34.8	(0,0,0,1)
25.37	3.5105	13.7	(1,-2,1,0)
25.37	3.5105	27.3	(2,-1,-1,0)
28.56	3.1258	4.5	(1,0,-1,1)
29.38	3.0402	10.8	(2,0,-2,0)
35.51	2.5283	50.0	(1,-2,1,1)
35.51	2.5283	100.0	(2,-1,-1,1)
38.57	2.3345	59.5	(2,0,-2,1)
39.20	2.2982	59.0	(3,-1,-2,0)
44.71	2.0268	29.6	(3,-3,0,0)
44.71	2.0268	14.8	(3,0,-3,0)
46.73	1.9439	43.7	(3,-1,-2,1)
50.06	1.8221	23.3	(0,0,0,2)
51.60	1.7713	11.4	(3,0,-3,1)
52.11	1.7553	3.5	(2,-4,2,0)
52.11	1.7553	7.0	(4,-2,-2,0)
52.42	1.7455	3.1	(1,0,-1,2)
54.41	1.6864	4.8	(3,-4,1,0)
54.41	1.6864	4.8	(4,-1,-3,0)
56.94	1.6173	9.3	(2,-1,-1,2)
58.35	1.5814	5.3	(2,-4,2,1)
58.35	1.5814	10.5	(4,-2,-2,1)
59.11	1.5629	3.1	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-0.45228

eV/atom

Energy/atom

-15.20772

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.2077

eV/atom

Volume/atom

17.29

Å³

c/a Ratio

0.5191

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

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

0.000

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

3.8767

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.653%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2312

smaller = more stable mixing

VEC

3.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.963

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.744

Family

Ti-based Alloy

Matrix Element

Ti · 0.667

Related Tasks

Related computation task IDs (1)

aaahaepi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201934

Reference Citation

The crystal structure and related material properties of Ti6BeTe2 were obtained from the Materials Project database (MP-ID: mp-3201934, 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_Ti6BeTe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02098874
_cell_length_b   7.02098969
_cell_length_c   3.64427914
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000022
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti6BeTe2
_chemical_formula_sum   'Ti6 Be1 Te2'
_cell_volume   155.57466613
_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  0.38784337  0.00000000  0.00000000  1.0
  Ti  Ti1  1  0.00000000  0.38784337  0.00000000  1.0
  Ti  Ti2  1  0.61215663  0.61215663  0.00000000  1.0
  Ti  Ti3  1  0.77280872  0.00000000  0.50000000  1.0
  Ti  Ti4  1  0.22719128  0.22719128  0.50000000  1.0
  Ti  Ti5  1  1.00000000  0.77280872  0.50000000  1.0
  Be  Be6  1  0.00000000  0.00000000  0.00000000  1.0
  Te  Te7  1  0.66666700  0.33333400  0.50000000  1.0
  Te  Te8  1  0.33333300  0.66666600  0.50000000  1.0

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