Ti7RuPt20

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296322 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ti7RuPt20

MP-ID

mp-3296322

Elements

Sites

Density

17.1049

g/cm³

Volume

421.11

Å³

Cell a

5.5506

Cell b

5.5287

Cell c

15.8248

α Angle

90.00

β Angle

90.11

γ Angle

119.87

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
5.58	15.8247	3.4	(0,0,1)
18.43	4.8133	2.0	(1,0,0)
19.26	4.6077	2.8	(1,0,-1)
21.59	4.1161	3.3	(1,0,-2)
21.63	4.1083	6.9	(1,0,2)
21.66	4.1022	24.6	(0,1,-2)
21.68	4.0984	1.8	(0,1,2)
25.02	3.5593	3.6	(1,0,-3)
25.07	3.5518	9.2	(1,0,3)
25.09	3.5497	10.8	(0,1,-3)
25.11	3.5460	1.3	(0,1,3)
25.11	3.5460	1.3	(1,-1,3)
29.19	3.0595	6.1	(1,0,-4)
29.25	3.0531	2.2	(1,0,4)
29.25	3.0530	1.5	(0,1,-4)
29.28	3.0498	5.6	(0,1,4)
32.26	2.7753	8.2	(1,1,0)
32.26	2.7753	8.2	(2,-1,0)
32.39	2.7643	11.5	(1,-2,0)
33.86	2.6471	2.4	(1,0,-5)
33.96	2.6400	9.4	(0,1,5)
37.37	2.4066	1.4	(2,0,0)
37.52	2.3971	2.1	(0,2,0)
37.52	2.3971	2.1	(2,-2,0)

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Energy Properties

Formation Energy/atom

-0.90597

eV/atom

Energy/atom

-41.82537

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.8254

eV/atom

Volume/atom

15.04

Å³

c/a Ratio

2.8510

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0114

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

Pt · 0.714

Element Family

5d-TM

Solute Fraction

0.286

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7059

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.8690

J/mol·K

Ω Parameter

0.3017

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.616%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3191

smaller = more stable mixing

VEC

8.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.616

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6426

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.686

Family

Pt-rich Multi-Component

Matrix Element

Pt · 0.714

Related Tasks

Related computation task IDs (1)

aaahfofq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296322

Reference Citation

The crystal structure and related material properties of Ti7RuPt20 were obtained from the Materials Project database (MP-ID: mp-3296322, 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_Ti7RuPt20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55060573
_cell_length_b   5.52868829
_cell_length_c   15.82477019
_cell_angle_alpha   89.99999961
_cell_angle_beta   90.10582206
_cell_angle_gamma   119.86945386
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti7RuPt20
_chemical_formula_sum   'Ti7 Ru1 Pt20'
_cell_volume   421.11367250
_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  0.99926580  0.99963290  0.72020488  1.0
  Ti  Ti1  1  0.67977127  0.33988513  0.86178793  1.0
  Ti  Ti2  1  0.32022873  0.66011487  0.13821207  1.0
  Ti  Ti3  1  0.00073420  0.00036710  0.27979512  1.0
  Ti  Ti4  1  0.66507158  0.33253579  0.42849868  1.0
  Ti  Ti5  1  0.00000000  0.00000000  0.00000000  1.0
  Ti  Ti6  1  0.33492842  0.66746421  0.57150132  1.0
  Ru  Ru7  1  0.00000000  0.50000000  0.00000000  1.0
  Pt  Pt8  1  0.83376908  0.66694929  0.57135841  1.0
  Pt  Pt9  1  0.33435536  0.16717768  0.57067101  1.0
  Pt  Pt10  1  0.17142145  0.33843959  0.85761709  1.0
  Pt  Pt11  1  0.16623092  0.33305071  0.42864159  1.0
  Pt  Pt12  1  0.16623092  0.83318021  0.42864159  1.0
  Pt  Pt13  1  0.50003644  0.00188942  0.71348037  1.0
  Pt  Pt14  1  0.66564464  0.83282232  0.42932899  1.0
  Pt  Pt15  1  0.17142145  0.83298187  0.85761709  1.0
  Pt  Pt16  1  0.67246025  0.83622963  0.85635732  1.0
  Pt  Pt17  1  0.82857855  0.16701813  0.14238291  1.0
  Pt  Pt18  1  0.83376908  0.16681979  0.57135841  1.0
  Pt  Pt19  1  0.50003644  0.49814603  0.71348037  1.0
  Pt  Pt20  1  0.32753975  0.16377037  0.14364268  1.0
  Pt  Pt21  1  0.82857855  0.66156041  0.14238291  1.0
  Pt  Pt22  1  0.49996356  0.50185397  0.28651963  1.0
  Pt  Pt23  1  0.49996356  0.99811058  0.28651963  1.0
  Pt  Pt24  1  0.50000000  0.00000000  0.00000000  1.0
  Pt  Pt25  1  0.99858695  0.49929348  0.28674787  1.0
  Pt  Pt26  1  0.00141305  0.50070652  0.71325213  1.0
  Pt  Pt27  1  0.50000000  0.50000000  0.00000000  1.0

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