Ti6Co16Si7

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-672677 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ti6Co16Si7

MP-ID

mp-672677

Elements

Sites

Density

7.1045

g/cm³

Volume

333.47

Å³

Cell a

7.7838

Cell b

7.7838

Cell c

7.7838

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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
13.93	6.3555	12.6	(1,1,1)
13.93	6.3554	37.7	(1,0,0)
16.10	5.5040	27.3	(0,1,1)
16.10	5.5040	27.3	(1,1,0)
16.10	5.5040	27.3	(1,0,1)
22.85	3.8919	1.2	(1,2,1)
22.85	3.8919	1.2	(2,1,1)
22.85	3.8919	1.2	(1,1,2)
22.85	3.8919	2.3	(1,0,-1)
22.85	3.8919	1.2	(0,1,-1)
28.08	3.1777	3.6	(2,2,2)
28.08	3.1777	7.3	(2,0,0)
28.08	3.1777	3.6	(0,0,2)
32.54	2.7520	26.7	(0,2,2)
32.54	2.7520	26.7	(2,2,0)
32.54	2.7520	26.7	(2,0,2)
35.55	2.5254	1.5	(2,-1,0)
36.50	2.4615	2.2	(1,3,2)
36.50	2.4615	6.7	(3,2,1)
36.50	2.4615	2.2	(3,1,2)
36.50	2.4615	2.2	(2,1,3)
36.50	2.4615	4.5	(1,-1,-2)
36.50	2.4615	2.2	(2,1,-1)
36.50	2.4615	2.2	(1,2,-1)

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Energy Properties

Formation Energy/atom

-0.50969

eV/atom

Energy/atom

-12.60592

eV/atom

Energy above Hull

0.0980

eV/atom

Uncorrected Energy

-12.6059

eV/atom

Volume/atom

11.50

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0107

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.552

Element Family

3d-TM

Solute Fraction

0.448

Interstitial Fraction

0.241

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9972

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2906

J/mol·K

Ω Parameter

0.3257

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.170%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1404

smaller = more stable mixing

VEC

6.759

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.413

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9077

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.686

Family

Co-based Alloy

Matrix Element

Co · 0.552

Related Tasks

Related computation task IDs (5)

aaadnsnn aaadwlag aaaettvu aaafispg aaagaaff

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672677

Reference Citation

The crystal structure and related material properties of Ti6Co16Si7 were obtained from the Materials Project database (MP-ID: mp-672677, 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_Ti6Co16Si7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.78381025
_cell_length_b   7.78381357
_cell_length_c   7.78380962
_cell_angle_alpha   59.99975950
_cell_angle_beta   59.99981498
_cell_angle_gamma   59.99978412
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti6Co16Si7
_chemical_formula_sum   'Ti6 Co16 Si7'
_cell_volume   333.47230243
_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  0.20043496  0.79956353  0.79956564  1.0
  Ti  Ti1  1  0.79956353  0.79956285  0.20043787  1.0
  Ti  Ti2  1  0.79956134  0.20043422  0.20043908  1.0
  Ti  Ti3  1  0.20043729  0.20043584  0.79956239  1.0
  Ti  Ti4  1  0.79956249  0.20043545  0.79956291  1.0
  Ti  Ti5  1  0.20043658  0.79955972  0.20043872  1.0
  Co  Co6  1  0.61917038  0.61916471  0.14250434  1.0
  Co  Co7  1  0.16741348  0.49773839  0.16742788  1.0
  Co  Co8  1  0.85754883  0.38082290  0.38080702  1.0
  Co  Co9  1  0.50223565  0.83258442  0.83259399  1.0
  Co  Co10  1  0.49773694  0.16741725  0.16742774  1.0
  Co  Co11  1  0.83258390  0.83259093  0.50223329  1.0
  Co  Co12  1  0.16742005  0.16742431  0.49772972  1.0
  Co  Co13  1  0.14250503  0.61916994  0.61915964  1.0
  Co  Co14  1  0.16741422  0.16742178  0.16742931  1.0
  Co  Co15  1  0.38082010  0.38081763  0.85754693  1.0
  Co  Co16  1  0.61916999  0.61916695  0.61915527  1.0
  Co  Co17  1  0.38082618  0.85754653  0.38080780  1.0
  Co  Co18  1  0.38082409  0.38081928  0.38080508  1.0
  Co  Co19  1  0.83258514  0.83258856  0.83260083  1.0
  Co  Co20  1  0.61917337  0.14250300  0.61915767  1.0
  Co  Co21  1  0.83258112  0.50223659  0.83259717  1.0
  Si  Si22  1  0.49998558  0.00001237  0.49998176  1.0
  Si  Si23  1  0.49997593  0.49997550  0.00001310  1.0
  Si  Si24  1  0.49998904  0.49999960  0.50002035  1.0
  Si  Si25  1  0.00001866  0.00001148  0.49998376  1.0
  Si  Si26  1  0.00003336  0.49997745  0.00001173  1.0
  Si  Si27  1  0.00001532  0.49998624  0.49998247  1.0
  Si  Si28  1  0.49997746  0.00003061  0.00001655  1.0

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