Ti(Sn2O5)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-852474 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Ti(Sn2O5)2

MP-ID

mp-852474

Elements

Sites

Density

6.1731

g/cm³

Volume

367.29

Å³

Cell a

4.7974

Cell b

5.7609

Cell c

13.5541

α Angle

78.66

β Angle

89.96

γ Angle

89.93

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
6.65	13.2896	15.8	(0,0,1)
18.23	4.8654	2.3	(0,1,-1)
18.49	4.7974	3.3	(1,0,0)
18.51	4.7938	2.5	(0,1,2)
19.67	4.5132	1.8	(1,0,1)
19.68	4.5116	1.7	(1,0,-1)
22.58	3.9385	100.0	(0,1,-2)
22.95	3.8753	2.6	(0,1,3)
26.08	3.4173	1.2	(1,1,-1)
26.09	3.4149	1.0	(1,-1,1)
26.26	3.3932	1.3	(1,1,2)
26.30	3.3888	1.7	(1,-1,-2)
29.33	3.0447	1.4	(1,1,-2)
29.35	3.0435	12.4	(1,-1,2)
29.62	3.0164	76.2	(1,1,3)
29.65	3.0129	78.3	(1,-1,-3)
36.37	2.4705	40.9	(1,2,1)
36.40	2.4680	41.4	(1,-2,-1)
37.49	2.3987	20.8	(2,0,0)
38.72	2.3255	28.0	(1,0,5)
38.74	2.3244	25.6	(1,0,-5)
44.20	2.0490	26.1	(2,1,-2)
44.22	2.0483	25.4	(2,-1,2)
44.39	2.0407	1.4	(2,1,3)

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Energy Properties

Formation Energy/atom

1.57932

eV/atom

Energy/atom

-3.31490

eV/atom

Energy above Hull

3.9669

eV/atom

Uncorrected Energy

-2.8569

eV/atom

Volume/atom

12.24

Å³

c/a Ratio

2.8253

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1435

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000390

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8033

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6788

J/mol·K

Ω Parameter

0.0542

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.221%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7436

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.049

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7312

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.447

Family

O-rich Multi-Component

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (2)

aaabwnbm aaabwscg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-852474

Reference Citation

The crystal structure and related material properties of Ti(Sn2O5)2 were obtained from the Materials Project database (MP-ID: mp-852474, 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_Ti(Sn2O5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.79742200
_cell_length_b   5.76088191
_cell_length_c   13.55407568
_cell_angle_alpha   78.66206542
_cell_angle_beta   89.95622312
_cell_angle_gamma   89.93328449
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti(Sn2O5)2
_chemical_formula_sum   'Ti2 Sn8 O20'
_cell_volume   367.28844720
_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  0.99952300  0.80154000  0.89873000  1.0
  Ti  Ti1  1  0.00047700  0.19846000  0.10127000  1.0
  Sn  Sn2  1  0.49976000  0.80053900  0.39919400  1.0
  Sn  Sn3  1  0.50024000  0.19946100  0.60080600  1.0
  Sn  Sn4  1  0.50000000  0.00000000  0.00000000  1.0
  Sn  Sn5  1  0.50169400  0.60267200  0.80075800  1.0
  Sn  Sn6  1  0.49830600  0.39732800  0.19924200  1.0
  Sn  Sn7  1  0.00036300  0.39839300  0.70345300  1.0
  Sn  Sn8  1  0.00000000  0.00000000  0.50000000  1.0
  Sn  Sn9  1  0.99963700  0.60160700  0.29654700  1.0
  O  O10  1  0.81049000  0.93360600  0.82335400  1.0
  O  O11  1  0.81005600  0.33172300  0.02490400  1.0
  O  O12  1  0.81008500  0.14218800  0.40393000  1.0
  O  O13  1  0.80973400  0.74382100  0.20134900  1.0
  O  O14  1  0.80700700  0.53939200  0.61704500  1.0
  O  O15  1  0.70546100  0.13835100  0.91697500  1.0
  O  O16  1  0.70607400  0.74123800  0.71625600  1.0
  O  O17  1  0.68991200  0.33891200  0.52129700  1.0
  O  O18  1  0.69383700  0.53844000  0.11672400  1.0
  O  O19  1  0.68965000  0.94067900  0.32127400  1.0
  O  O20  1  0.29453900  0.86164900  0.08302500  1.0
  O  O21  1  0.30616300  0.46156000  0.88327600  1.0
  O  O22  1  0.31035000  0.05932100  0.67872600  1.0
  O  O23  1  0.29392600  0.25876200  0.28374400  1.0
  O  O24  1  0.31008800  0.66108800  0.47870300  1.0
  O  O25  1  0.18951000  0.06639400  0.17664600  1.0
  O  O26  1  0.19026600  0.25617900  0.79865100  1.0
  O  O27  1  0.18994400  0.66827700  0.97509600  1.0
  O  O28  1  0.18991500  0.85781200  0.59607000  1.0
  O  O29  1  0.19299300  0.46060800  0.38295500  1.0

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