TiSF

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1013939 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

TiSF

MP-ID

mp-1013939

Elements

Sites

Density

3.6512

g/cm³

Volume

539.92

Å³

Cell a

3.6022

Cell b

8.9997

Cell c

16.6544

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
20.44	4.3441	30.8	(0,2,1)
22.46	3.9588	46.7	(0,2,2)
23.54	3.7788	1.6	(0,1,4)
25.48	3.4957	24.2	(0,2,3)
28.58	3.1238	2.8	(0,1,5)
28.77	3.1034	5.5	(1,1,2)
29.22	3.0561	30.2	(0,2,4)
29.56	3.0218	100.0	(1,0,3)
31.22	2.8646	9.5	(1,1,3)
31.70	2.8223	3.3	(0,3,2)
33.47	2.6772	12.7	(0,2,5)
33.64	2.6643	2.4	(1,2,2)
33.79	2.6524	3.1	(0,1,6)
33.97	2.6392	39.5	(0,3,3)
34.40	2.6073	15.7	(1,1,4)
38.13	2.3600	11.7	(1,1,5)
38.64	2.3304	14.1	(1,2,4)
39.16	2.3002	1.2	(0,1,7)
39.46	2.2834	5.3	(1,3,1)
40.46	2.2297	3.5	(0,4,1)
41.58	2.1720	19.3	(0,4,2)
42.05	2.1488	41.6	(1,2,5)
42.46	2.1290	1.3	(1,3,3)
43.00	2.1033	4.5	(0,2,7)

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Energy Properties

Formation Energy/atom

-2.38813

eV/atom

Energy/atom

-7.03728

eV/atom

Energy above Hull

0.1905

eV/atom

Uncorrected Energy

-6.7156

eV/atom

Volume/atom

15.00

Å³

c/a Ratio

4.6234

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0083

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022240

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.2661

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.657%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9997

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.270

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.388

Family

Ti-rich Multi-Component

Matrix Element

Ti · 0.333

Related Tasks

Related computation task IDs (2)

aaacfscq aaaefuff

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1013939

Reference Citation

The crystal structure and related material properties of TiSF were obtained from the Materials Project database (MP-ID: mp-1013939, 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_TiSF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.60221600
_cell_length_b   8.99967600
_cell_length_c   16.65441800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSF
_chemical_formula_sum   'Ti12 S12 F12'
_cell_volume   539.91586124
_cell_formula_units_Z   12
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  0.75000000  0.91926400  0.08033000  1.0
  Ti  Ti1  1  0.75000000  0.41926400  0.41967000  1.0
  Ti  Ti2  1  0.25000000  0.08073600  0.91967000  1.0
  Ti  Ti3  1  0.25000000  0.58073600  0.58033000  1.0
  Ti  Ti4  1  0.75000000  0.92037400  0.41559900  1.0
  Ti  Ti5  1  0.75000000  0.42037400  0.08440100  1.0
  Ti  Ti6  1  0.25000000  0.07962600  0.58440100  1.0
  Ti  Ti7  1  0.25000000  0.57962600  0.91559900  1.0
  Ti  Ti8  1  0.75000000  0.72759100  0.74019100  1.0
  Ti  Ti9  1  0.75000000  0.22759100  0.75980900  1.0
  Ti  Ti10  1  0.25000000  0.27240900  0.25980900  1.0
  Ti  Ti11  1  0.25000000  0.77240900  0.24019100  1.0
  S  S12  1  0.75000000  0.67657300  0.14921300  1.0
  S  S13  1  0.75000000  0.17657300  0.35078700  1.0
  S  S14  1  0.25000000  0.32342700  0.85078700  1.0
  S  S15  1  0.25000000  0.82342700  0.64921300  1.0
  S  S16  1  0.75000000  0.66428400  0.48598500  1.0
  S  S17  1  0.75000000  0.16428400  0.01401500  1.0
  S  S18  1  0.25000000  0.33571600  0.51401500  1.0
  S  S19  1  0.25000000  0.83571600  0.98598500  1.0
  S  S20  1  0.75000000  0.99287800  0.82662900  1.0
  S  S21  1  0.75000000  0.49287800  0.67337100  1.0
  S  S22  1  0.25000000  0.00712200  0.17337100  1.0
  S  S23  1  0.25000000  0.50712200  0.32662900  1.0
  F  F24  1  0.75000000  0.06608800  0.51911900  1.0
  F  F25  1  0.75000000  0.56608800  0.98088100  1.0
  F  F26  1  0.25000000  0.93391200  0.48088100  1.0
  F  F27  1  0.25000000  0.43391200  0.01911900  1.0
  F  F28  1  0.75000000  0.09296800  0.65366800  1.0
  F  F29  1  0.75000000  0.59296800  0.84633200  1.0
  F  F30  1  0.25000000  0.90703200  0.34633200  1.0
  F  F31  1  0.25000000  0.40703200  0.15366800  1.0
  F  F32  1  0.75000000  0.77627500  0.30262400  1.0
  F  F33  1  0.75000000  0.27627500  0.19737600  1.0
  F  F34  1  0.25000000  0.22372500  0.69737600  1.0
  F  F35  1  0.25000000  0.72372500  0.80262400  1.0

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