Ti12Fe5O32

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-773026 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Ti12Fe5O32

MP-ID

mp-773026

Elements

Sites

Density

3.7687

g/cm³

Volume

601.70

Å³

Cell a

8.4423

Cell b

8.4423

Cell c

8.4423

α Angle

90.09

β Angle

90.09

γ Angle

90.09

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
10.48	8.4423	10.6	(1,0,0)
14.83	5.9743	24.3	(1,0,-1)
14.85	5.9649	26.2	(1,1,0)
18.19	4.8767	28.6	(1,1,-1)
18.23	4.8665	10.3	(1,1,1)
21.05	4.2211	43.6	(2,0,0)
23.55	3.7779	43.4	(2,0,-1)
23.58	3.7731	21.4	(2,1,0)
25.83	3.4493	2.9	(2,-1,-1)
25.84	3.4474	29.3	(2,1,-1)
25.88	3.4421	23.8	(2,1,1)
29.91	2.9871	19.5	(2,0,-2)
29.91	2.9871	9.7	(2,-2,0)
29.96	2.9825	28.1	(2,2,0)
31.78	2.8161	4.8	(2,1,-2)
31.80	2.8141	5.8	(3,0,0)
31.84	2.8102	1.1	(2,2,1)
33.55	2.6709	9.0	(3,0,-1)
33.58	2.6684	8.3	(3,1,0)
35.23	2.5473	50.8	(3,-1,-1)
35.25	2.5458	100.0	(3,1,-1)
35.30	2.5429	47.0	(3,1,1)
36.86	2.4384	6.0	(2,2,-2)
36.94	2.4333	2.2	(2,2,2)

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Energy Properties

Formation Energy/atom

-2.89992

eV/atom

Energy/atom

-8.92912

eV/atom

Energy above Hull

0.1129

eV/atom

Uncorrected Energy

-8.2503

eV/atom

Volume/atom

12.28

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

23.9387

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.039790

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.653

Element Family

Metalloid-Nonmetal

Solute Fraction

0.347

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1143

J/mol·K

Ω Parameter

0.0382

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.164%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8673

smaller = more stable mixing

VEC

4.408

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-129.646

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7789

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.526

Family

O-rich Multi-Component

Matrix Element

O · 0.653

Related Tasks

Related computation task IDs (3)

aaabzikb aaacyxuv aaadryim

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-773026

Reference Citation

The crystal structure and related material properties of Ti12Fe5O32 were obtained from the Materials Project database (MP-ID: mp-773026, 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_Ti12Fe5O32
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.44229258
_cell_length_b   8.44229258
_cell_length_c   8.44229272
_cell_angle_alpha   90.08969432
_cell_angle_beta   90.08969432
_cell_angle_gamma   90.08969259
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti12Fe5O32
_chemical_formula_sum   'Ti12 Fe5 O32'
_cell_volume   601.69943854
_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  0.85021700  0.88437600  0.38101200  1.0
  Ti  Ti1  1  0.12205300  0.86344800  0.63452700  1.0
  Ti  Ti2  1  0.38101200  0.85021700  0.88437600  1.0
  Ti  Ti3  1  0.86344800  0.63452700  0.12205300  1.0
  Ti  Ti4  1  0.61530400  0.63174700  0.35548600  1.0
  Ti  Ti5  1  0.35548600  0.61530400  0.63174700  1.0
  Ti  Ti6  1  0.14534200  0.39025200  0.12983200  1.0
  Ti  Ti7  1  0.88437600  0.38101200  0.85021700  1.0
  Ti  Ti8  1  0.63174700  0.35548600  0.61530400  1.0
  Ti  Ti9  1  0.12983200  0.14534200  0.39025200  1.0
  Ti  Ti10  1  0.39025200  0.12983200  0.14534200  1.0
  Ti  Ti11  1  0.63452700  0.12205300  0.86344800  1.0
  Fe  Fe12  1  0.24470900  0.75642700  0.26015700  1.0
  Fe  Fe13  1  0.74094300  0.74094300  0.74094300  1.0
  Fe  Fe14  1  0.75642700  0.26015700  0.24470900  1.0
  Fe  Fe15  1  0.26015700  0.24470900  0.75642700  1.0
  Fe  Fe16  1  0.00500900  0.00500900  0.00500900  1.0
  O  O17  1  0.61235800  0.88626400  0.85907600  1.0
  O  O18  1  0.11233600  0.88835100  0.39372700  1.0
  O  O19  1  0.35176700  0.88778200  0.10964000  1.0
  O  O20  1  0.88626400  0.85907600  0.61235800  1.0
  O  O21  1  0.13460300  0.89285400  0.86023100  1.0
  O  O22  1  0.64143100  0.85800200  0.38114500  1.0
  O  O23  1  0.35171500  0.85499100  0.65046500  1.0
  O  O24  1  0.89285400  0.86023100  0.13460300  1.0
  O  O25  1  0.38114500  0.64143100  0.85800200  1.0
  O  O26  1  0.85499100  0.65046500  0.35171500  1.0
  O  O27  1  0.14195900  0.64365600  0.61932100  1.0
  O  O28  1  0.64365600  0.61932100  0.14195900  1.0
  O  O29  1  0.38827900  0.64343800  0.39119700  1.0
  O  O30  1  0.85907600  0.61235800  0.88626400  1.0
  O  O31  1  0.61062100  0.61062100  0.61062100  1.0
  O  O32  1  0.11460300  0.61319800  0.14168000  1.0
  O  O33  1  0.39119700  0.38827900  0.64343800  1.0
  O  O34  1  0.88835100  0.39372700  0.11233600  1.0
  O  O35  1  0.64343800  0.39119700  0.38827900  1.0
  O  O36  1  0.10964000  0.35176700  0.88778200  1.0
  O  O37  1  0.85800200  0.38114500  0.64143100  1.0
  O  O38  1  0.35377600  0.34977500  0.11908300  1.0
  O  O39  1  0.65046500  0.35171500  0.85499100  1.0
  O  O40  1  0.11908300  0.35377600  0.34977500  1.0
  O  O41  1  0.61932100  0.14195900  0.64365600  1.0
  O  O42  1  0.13440800  0.13440800  0.13440800  1.0
  O  O43  1  0.86023100  0.13460300  0.89285400  1.0
  O  O44  1  0.34977500  0.11908300  0.35377600  1.0
  O  O45  1  0.61319800  0.14168000  0.11460300  1.0
  O  O46  1  0.14168000  0.11460300  0.61319800  1.0
  O  O47  1  0.39372700  0.11233600  0.88835100  1.0
  O  O48  1  0.88778200  0.10964000  0.35176700  1.0

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