TiMn2Fe3(PO4)6

High-Entropy Materials HEA

MP-ID: mp-775993 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

TiMn2Fe3(PO4)6

MP-ID

mp-775993

Elements

Sites

Density

3.2624

g/cm³

Volume

455.61

Å³

Cell a

8.6182

Cell b

8.6182

Cell c

8.6182

α Angle

60.29

β Angle

60.29

γ Angle

60.29

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
20.52	4.3281	78.2	(1,0,-1)
20.61	4.3090	3.3	(1,1,2)
20.61	4.3090	6.6	(2,1,1)
24.16	3.6843	100.0	(2,1,0)
25.22	3.5313	14.2	(2,0,0)
29.25	3.0537	9.2	(2,2,0)
31.87	2.8081	15.4	(2,0,-1)
32.73	2.7361	4.2	(2,1,-1)
32.85	2.7265	71.3	(3,2,1)
35.94	2.4988	11.9	(1,1,-2)
35.94	2.4988	23.7	(2,-1,-1)
35.99	2.4951	1.7	(3,1,0)
38.28	2.3511	1.1	(3,2,0)
41.93	2.1545	2.5	(2,2,4)
41.93	2.1545	4.9	(4,2,2)
43.77	2.0680	2.7	(3,1,-1)
43.89	2.0628	1.6	(4,2,1)
43.98	2.0587	4.7	(4,3,2)
44.50	2.0358	6.2	(4,1,1)
47.12	1.9288	27.3	(4,3,1)
48.85	1.8644	4.2	(4,1,0)
49.39	1.8451	1.3	(2,-2,2)
49.48	1.8422	27.0	(4,2,0)
52.11	1.7553	4.6	(4,4,4)

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Energy Properties

Formation Energy/atom

-2.51182

eV/atom

Energy/atom

-8.14720

eV/atom

Energy above Hull

0.0288

eV/atom

Uncorrected Energy

-7.4085

eV/atom

Volume/atom

12.66

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.0268

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.052740

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

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0361

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6144

J/mol·K

Ω Parameter

0.1673

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.250%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7245

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.492

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkcq aaadzlqj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775993

Reference Citation

The crystal structure and related material properties of TiMn2Fe3(PO4)6 were obtained from the Materials Project database (MP-ID: mp-775993, 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_TiMn2Fe3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.61820090
_cell_length_b   8.61820090
_cell_length_c   8.61820130
_cell_angle_alpha   60.29158849
_cell_angle_beta   60.29158849
_cell_angle_gamma   60.29158499
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMn2Fe3(PO4)6
_chemical_formula_sum   'Ti1 Mn2 Fe3 P6 O24'
_cell_volume   455.60790469
_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  0.14517800  0.14517800  0.14517800  1.0
  Mn  Mn1  1  0.99890400  0.99890400  0.99890400  1.0
  Mn  Mn2  1  0.49935200  0.49935200  0.49935200  1.0
  Fe  Fe3  1  0.85450000  0.85450000  0.85450000  1.0
  Fe  Fe4  1  0.64530600  0.64530600  0.64530600  1.0
  Fe  Fe5  1  0.35474500  0.35474500  0.35474500  1.0
  P  P6  1  0.75006300  0.45622900  0.04446300  1.0
  P  P7  1  0.45622900  0.04446300  0.75006300  1.0
  P  P8  1  0.04446300  0.75006300  0.45622900  1.0
  P  P9  1  0.95610700  0.25054800  0.54432300  1.0
  P  P10  1  0.54432300  0.95610700  0.25054800  1.0
  P  P11  1  0.25054800  0.54432300  0.95610700  1.0
  O  O12  1  0.88771200  0.68862800  0.49191600  1.0
  O  O13  1  0.68862800  0.49191600  0.88771200  1.0
  O  O14  1  0.94012900  0.08803900  0.73744300  1.0
  O  O15  1  0.49191600  0.88771200  0.68862800  1.0
  O  O16  1  0.00621100  0.18472000  0.38138900  1.0
  O  O17  1  0.76105400  0.41187300  0.55245000  1.0
  O  O18  1  0.73744300  0.94012900  0.08803900  1.0
  O  O19  1  0.55245000  0.76105400  0.41187300  1.0
  O  O20  1  0.81282500  0.61259800  0.00605700  1.0
  O  O21  1  0.41187300  0.55245000  0.76105400  1.0
  O  O22  1  0.91363200  0.25986900  0.06319500  1.0
  O  O23  1  0.61259800  0.00605700  0.81282500  1.0
  O  O24  1  0.38138900  0.00621100  0.18472000  1.0
  O  O25  1  0.08803900  0.73744300  0.94012900  1.0
  O  O26  1  0.58857500  0.43913500  0.24116700  1.0
  O  O27  1  0.18472000  0.38138900  0.00621100  1.0
  O  O28  1  0.43913500  0.24116700  0.58857500  1.0
  O  O29  1  0.25986900  0.06319500  0.91363200  1.0
  O  O30  1  0.24116700  0.58857500  0.43913500  1.0
  O  O31  1  0.00605700  0.81282500  0.61259800  1.0
  O  O32  1  0.50434700  0.11054600  0.31677700  1.0
  O  O33  1  0.06319500  0.91363200  0.25986900  1.0
  O  O34  1  0.31677700  0.50434700  0.11054600  1.0
  O  O35  1  0.11054600  0.31677700  0.50434700  1.0

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