Ti2SiB2Ru5

High-Entropy Materials HEA

MP-ID: mp-3296821 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Ti2SiB2Ru5

MP-ID

mp-3296821

Elements

Sites

Density

8.8454

g/cm³

Volume

244.35

Å³

Cell a

9.0958

Cell b

9.0958

Cell c

2.9534

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

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
19.52	4.5479	1.5	(2,0,0)
21.85	4.0678	11.6	(2,1,0)
27.74	3.2159	3.6	(2,2,0)
30.26	2.9534	56.2	(0,0,1)
31.09	2.8764	29.1	(3,1,0)
35.59	2.5227	37.8	(3,2,0)
36.27	2.4769	6.2	(2,0,1)
37.64	2.3899	50.6	(2,1,1)
39.63	2.2740	8.7	(4,0,0)
40.91	2.2061	85.3	(4,1,0)
41.51	2.1753	22.3	(2,2,1)
42.15	2.1439	18.1	(3,3,0)
43.94	2.0606	100.0	(3,1,1)
44.55	2.0339	35.4	(4,2,0)
47.39	1.9182	50.3	(3,2,1)
50.66	1.8018	12.1	(4,0,1)
51.72	1.7674	26.2	(4,1,1)
52.76	1.7350	3.3	(3,3,1)
54.80	1.6751	16.0	(4,2,1)
57.30	1.6079	1.4	(4,4,0)
59.23	1.5599	3.0	(5,3,0)
62.94	1.4767	19.8	(0,0,2)
63.44	1.4662	2.0	(5,2,1)
64.83	1.4382	9.8	(6,2,0)

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Energy Properties

Formation Energy/atom

-0.73819

eV/atom

Energy/atom

-18.38465

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.3847

eV/atom

Volume/atom

12.22

Å³

c/a Ratio

0.3247

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0052

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.300

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2206

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1481

J/mol·K

Ω Parameter

0.5873

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.610%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2522

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.264

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8805

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoyv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296821

Reference Citation

The crystal structure and related material properties of Ti2SiB2Ru5 were obtained from the Materials Project database (MP-ID: mp-3296821, 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_Ti2SiB2Ru5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.09581465
_cell_length_b   9.09581465
_cell_length_c   2.95340256
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2SiB2Ru5
_chemical_formula_sum   'Ti4 Si2 B4 Ru10'
_cell_volume   244.34634731
_cell_formula_units_Z   2
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  0.17491394  0.67491394  0.00000000  1.0
  Ti  Ti1  1  0.67491394  0.82508606  0.00000000  1.0
  Ti  Ti2  1  0.32508606  0.17491394  0.00000000  1.0
  Ti  Ti3  1  0.82508606  0.32508606  0.00000000  1.0
  Si  Si4  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si5  1  0.50000000  0.50000000  0.00000000  1.0
  B  B6  1  0.37441936  0.87441936  0.00000000  1.0
  B  B7  1  0.87441936  0.62558064  0.00000000  1.0
  B  B8  1  0.12558064  0.37441936  0.00000000  1.0
  B  B9  1  0.62558064  0.12558064  0.00000000  1.0
  Ru  Ru10  1  0.00000000  0.50000000  0.50000000  1.0
  Ru  Ru11  1  0.50000000  0.00000000  0.50000000  1.0
  Ru  Ru12  1  0.29049880  0.42880828  0.50000000  1.0
  Ru  Ru13  1  0.70950220  0.57119172  0.50000000  1.0
  Ru  Ru14  1  0.57119172  0.29049880  0.50000000  1.0
  Ru  Ru15  1  0.42880828  0.70950220  0.50000000  1.0
  Ru  Ru16  1  0.92880828  0.79049780  0.50000000  1.0
  Ru  Ru17  1  0.79049780  0.07119172  0.50000000  1.0
  Ru  Ru18  1  0.20950120  0.92880828  0.50000000  1.0
  Ru  Ru19  1  0.07119172  0.20950120  0.50000000  1.0

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