Ti(FeO2)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-674221 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Ti(FeO2)3

MP-ID

mp-674221

Elements

Sites

Density

4.8584

g/cm³

Volume

532.16

Å³

Cell a

23.4911

Cell b

23.4911

Cell c

23.4911

α Angle

12.55

β Angle

12.55

γ Angle

12.55

Space Group

Point Group

Crystal System

Trigonal

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
23.71	3.7523	32.5	(4,3,3)
32.58	2.7482	100.0	(7,7,6)
34.95	2.5675	75.1	(1,0,-1)
38.64	2.3303	2.4	(10,10,10)
40.10	2.2489	7.3	(6,5,4)
40.10	2.2489	14.6	(6,4,5)
42.67	2.1190	1.8	(4,2,4)
48.52	1.8761	25.9	(8,6,6)
48.52	1.8761	13.0	(6,6,8)
53.07	1.7256	18.2	(11,10,9)
53.07	1.7256	36.3	(11,9,10)
56.29	1.6343	3.1	(5,3,2)
56.58	1.6266	7.6	(14,13,13)
61.18	1.5148	11.1	(8,7,5)
61.18	1.5148	22.1	(8,5,7)
62.67	1.4824	34.6	(2,-1,-1)
68.26	1.3741	1.8	(14,12,14)
70.62	1.3338	4.3	(17,17,16)
70.62	1.3338	8.7	(17,16,17)
70.90	1.3292	1.5	(16,15,14)
73.81	1.2838	8.1	(2,0,-2)
76.10	1.2508	1.7	(11,11,8)
76.10	1.2508	1.7	(11,8,11)
78.79	1.2146	1.4	(5,1,4)

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Energy Properties

Formation Energy/atom

-2.13100

eV/atom

Energy/atom

-8.43033

eV/atom

Energy above Hull

0.0874

eV/atom

Uncorrected Energy

-7.3413

eV/atom

Volume/atom

10.64

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

70.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.131540

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8979

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4655

J/mol·K

Ω Parameter

0.1149

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.973%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8281

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-50.040

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8173

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.473

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (1)

aaaeclyg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-674221

Reference Citation

The crystal structure and related material properties of Ti(FeO2)3 were obtained from the Materials Project database (MP-ID: mp-674221, 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_Ti(FeO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   23.49111552
_cell_length_b   23.49111552
_cell_length_c   23.49111481
_cell_angle_alpha   12.54969586
_cell_angle_beta   12.54969586
_cell_angle_gamma   12.54969524
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti(FeO2)3
_chemical_formula_sum   'Ti5 Fe15 O30'
_cell_volume   532.15616146
_cell_formula_units_Z   5
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  0.22941700  0.22941700  0.22941700  1.0
  Ti  Ti1  1  0.62952100  0.62952100  0.62952100  1.0
  Ti  Ti2  1  0.02954700  0.02954700  0.02954700  1.0
  Ti  Ti3  1  0.42963000  0.42963000  0.42963000  1.0
  Ti  Ti4  1  0.17046100  0.17046100  0.17046100  1.0
  Fe  Fe5  1  0.82894100  0.82894100  0.82894100  1.0
  Fe  Fe6  1  0.27116100  0.27116100  0.27116100  1.0
  Fe  Fe7  1  0.67111100  0.67111100  0.67111100  1.0
  Fe  Fe8  1  0.07103900  0.07103900  0.07103900  1.0
  Fe  Fe9  1  0.12854800  0.12854800  0.12854800  1.0
  Fe  Fe10  1  0.47132400  0.47132400  0.47132400  1.0
  Fe  Fe11  1  0.52983500  0.52983500  0.52983500  1.0
  Fe  Fe12  1  0.87003600  0.87003600  0.87003600  1.0
  Fe  Fe13  1  0.57097600  0.57097600  0.57097600  1.0
  Fe  Fe14  1  0.92923900  0.92923900  0.92923900  1.0
  Fe  Fe15  1  0.97111200  0.97111200  0.97111200  1.0
  Fe  Fe16  1  0.32929400  0.32929400  0.32929400  1.0
  Fe  Fe17  1  0.37103900  0.37103900  0.37103900  1.0
  Fe  Fe18  1  0.72939900  0.72939900  0.72939900  1.0
  Fe  Fe19  1  0.77082700  0.77082700  0.77082700  1.0
  O  O20  1  0.87234500  0.24083400  0.53693700  1.0
  O  O21  1  0.64281700  0.93508400  0.27247300  1.0
  O  O22  1  0.27247300  0.64281700  0.93508400  1.0
  O  O23  1  0.64390500  0.35151800  0.95330100  1.0
  O  O24  1  0.04255500  0.33554400  0.67242800  1.0
  O  O25  1  0.67242800  0.04255500  0.33554400  1.0
  O  O26  1  0.04482500  0.75095200  0.35311400  1.0
  O  O27  1  0.73641200  0.07319400  0.44107400  1.0
  O  O28  1  0.44107400  0.73641200  0.07319400  1.0
  O  O29  1  0.07319400  0.44107400  0.73641200  1.0
  O  O30  1  0.75048900  0.44772900  0.15055100  1.0
  O  O31  1  0.44772900  0.15055100  0.75048900  1.0
  O  O32  1  0.15412400  0.44851800  0.84868300  1.0
  O  O33  1  0.84868300  0.15412400  0.44851800  1.0
  O  O34  1  0.44851800  0.84868300  0.15412400  1.0
  O  O35  1  0.52758000  0.15960800  0.86238800  1.0
  O  O36  1  0.15960800  0.86238800  0.52758000  1.0
  O  O37  1  0.86238800  0.52758000  0.15960800  1.0
  O  O38  1  0.53693700  0.87234500  0.24083400  1.0
  O  O39  1  0.24083400  0.53693700  0.87234500  1.0
  O  O40  1  0.95235700  0.55309300  0.24311400  1.0
  O  O41  1  0.55309300  0.24311400  0.95235700  1.0
  O  O42  1  0.24311400  0.95235700  0.55309300  1.0
  O  O43  1  0.93508400  0.27247300  0.64281700  1.0
  O  O44  1  0.35151800  0.95330100  0.64390500  1.0
  O  O45  1  0.95330100  0.64390500  0.35151800  1.0
  O  O46  1  0.33554400  0.67242800  0.04255500  1.0
  O  O47  1  0.75095200  0.35311400  0.04482500  1.0
  O  O48  1  0.35311400  0.04482500  0.75095200  1.0
  O  O49  1  0.15055100  0.75048900  0.44772900  1.0

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