Ta5Si7Ni16Ru

High-Entropy Materials HEA

MP-ID: mp-3295313 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

Ta5Si7Ni16Ru

MP-ID

mp-3295313

Elements

Sites

Density

10.3051

g/cm³

Volume

345.08

Å³

Cell a

7.8683

Cell b

7.8826

Cell c

7.8683

α Angle

59.94

β Angle

60.12

γ Angle

59.94

Space Group

I4mm

Point Group

4mm

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
13.78	6.4283	31.6	(1,0,0)
15.90	5.5739	3.3	(1,1,0)
15.96	5.5536	16.9	(1,0,1)
22.56	3.9413	6.4	(1,0,-1)
26.53	3.3601	4.8	(2,1,0)
26.60	3.3511	6.5	(1,-1,1)
27.76	3.2142	74.4	(2,0,0)
32.12	2.7869	2.8	(2,2,0)
32.24	2.7768	1.5	(2,0,2)
35.10	2.5570	13.7	(2,0,-1)
35.15	2.5530	26.8	(2,-1,0)
36.03	2.4927	2.9	(2,1,-1)
36.06	2.4909	15.7	(1,2,-1)
36.14	2.4854	2.4	(1,-1,2)
39.63	2.2741	27.1	(3,1,0)
39.71	2.2700	21.4	(1,-2,1)
39.71	2.2700	21.4	(1,0,3)
42.13	2.1451	100.0	(2,2,-1)
42.17	2.1428	99.3	(3,0,0)
42.27	2.1381	24.9	(2,-1,2)
46.06	1.9707	47.3	(2,0,-2)
46.15	1.9671	81.9	(2,-2,0)
48.31	1.8841	3.1	(3,1,-1)
48.35	1.8825	2.6	(1,3,-1)

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Energy Properties

Formation Energy/atom

-0.58453

eV/atom

Energy/atom

-18.56755

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.5676

eV/atom

Volume/atom

11.90

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0519

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000150

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 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

1.0904

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0656

J/mol·K

Ω Parameter

0.4286

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.615%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1671

smaller = more stable mixing

VEC

7.621

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-42.681

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7866

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmsv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295313

Reference Citation

The crystal structure and related material properties of Ta5Si7Ni16Ru were obtained from the Materials Project database (MP-ID: mp-3295313, 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_Ta5Si7Ni16Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.86829086
_cell_length_b   7.88264004
_cell_length_c   7.86829047
_cell_angle_alpha   59.93965810
_cell_angle_beta   60.12069265
_cell_angle_gamma   59.93965720
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta5Si7Ni16Ru
_chemical_formula_sum   'Ta5 Si7 Ni16 Ru1'
_cell_volume   345.07589212
_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
  Ta  Ta0  1  0.19872247  0.20667676  0.79332424  1.0
  Ta  Ta1  1  0.79332424  0.80127853  0.19872247  1.0
  Ta  Ta2  1  0.79332424  0.20667576  0.19872147  1.0
  Ta  Ta3  1  0.19872147  0.80127853  0.79332424  1.0
  Ta  Ta4  1  0.19848817  0.80151183  0.19848917  1.0
  Si  Si5  1  0.50007926  0.49992074  0.50007926  1.0
  Si  Si6  1  0.50188967  0.49811033  0.99254113  1.0
  Si  Si7  1  0.99254113  0.00745887  0.50188967  1.0
  Si  Si8  1  0.49868352  0.00131648  0.49868352  1.0
  Si  Si9  1  0.99254113  0.49811033  0.50188967  1.0
  Si  Si10  1  0.50188967  0.00745887  0.99254113  1.0
  Si  Si11  1  0.99868352  0.50131648  0.99868352  1.0
  Ni  Ni12  1  0.49616650  0.83501717  0.83379916  1.0
  Ni  Ni13  1  0.82955336  0.50857360  0.82955336  1.0
  Ni  Ni14  1  0.83379916  0.83501717  0.49616650  1.0
  Ni  Ni15  1  0.16498283  0.50383350  0.16498283  1.0
  Ni  Ni16  1  0.16768132  0.17044664  0.49142640  1.0
  Ni  Ni17  1  0.49142640  0.17044664  0.16768132  1.0
  Ni  Ni18  1  0.82955336  0.83231868  0.82955336  1.0
  Ni  Ni19  1  0.38052706  0.38679294  0.38052706  1.0
  Ni  Ni20  1  0.14784606  0.61947294  0.61320706  1.0
  Ni  Ni21  1  0.61616128  0.14802965  0.61616128  1.0
  Ni  Ni22  1  0.61320706  0.61947294  0.14784606  1.0
  Ni  Ni23  1  0.38052706  0.85215394  0.38052706  1.0
  Ni  Ni24  1  0.38035221  0.38383872  0.85197035  1.0
  Ni  Ni25  1  0.85197035  0.38383872  0.38035221  1.0
  Ni  Ni26  1  0.61616128  0.61964779  0.61616128  1.0
  Ni  Ni27  1  0.16498283  0.16620084  0.16498283  1.0
  Ru  Ru28  1  0.86621235  0.13378765  0.86621235  1.0

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