Ti5Mn(PO4)6

High-Entropy Materials HEA

MP-ID: mp-777450 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Ti5Mn(PO4)6

MP-ID

mp-777450

Elements

Sites

Density

3.1749

g/cm³

Volume

451.95

Å³

Cell a

8.4876

Cell b

8.4876

Cell c

8.4876

α Angle

62.03

β Angle

62.03

γ Angle

62.03

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
20.31	4.3731	54.6	(1,0,-1)
20.95	4.2399	7.6	(2,1,1)
24.17	3.6816	100.0	(2,1,0)
25.07	3.5518	12.9	(2,0,0)
29.34	3.0441	6.4	(2,2,0)
31.56	2.8353	14.8	(2,0,-1)
32.48	2.7570	2.7	(2,1,-1)
33.31	2.6896	52.6	(3,2,1)
35.56	2.5248	29.6	(2,-1,-1)
35.95	2.4984	3.9	(3,1,0)
38.37	2.3460	2.1	(3,2,0)
42.65	2.1199	6.3	(4,2,2)
43.46	2.0822	2.3	(3,1,-1)
44.65	2.0294	1.2	(1,1,4)
44.65	2.0294	1.8	(3,3,0)
44.93	2.0175	4.0	(4,3,2)
47.67	1.9076	7.7	(3,1,4)
47.67	1.9076	15.5	(4,3,1)
48.72	1.8690	5.3	(4,1,0)
48.92	1.8620	1.9	(2,2,-2)
49.52	1.8408	20.7	(4,2,0)
52.88	1.7315	1.5	(3,0,-2)
53.49	1.7132	1.8	(3,1,-2)
53.73	1.7060	2.0	(4,3,0)

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Energy Properties

Formation Energy/atom

-2.90044

eV/atom

Energy/atom

-8.45275

eV/atom

Energy above Hull

0.0900

eV/atom

Uncorrected Energy

-7.9484

eV/atom

Volume/atom

12.55

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.9993

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019910

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

0.9427

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8372

J/mol·K

Ω Parameter

0.0398

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.242%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7653

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-79.049

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6800

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkha aaadzojx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777450

Reference Citation

The crystal structure and related material properties of Ti5Mn(PO4)6 were obtained from the Materials Project database (MP-ID: mp-777450, 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_Ti5Mn(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.48757397
_cell_length_b   8.48757397
_cell_length_c   8.48757438
_cell_angle_alpha   62.02662556
_cell_angle_beta   62.02662556
_cell_angle_gamma   62.02662459
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Mn(PO4)6
_chemical_formula_sum   'Ti5 Mn1 P6 O24'
_cell_volume   451.94521932
_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  0.99992500  0.99992500  0.99992500  1.0
  Ti  Ti1  1  0.49997600  0.49997600  0.49997600  1.0
  Ti  Ti2  1  0.85831800  0.85831800  0.85831800  1.0
  Ti  Ti3  1  0.64478200  0.64478200  0.64478200  1.0
  Ti  Ti4  1  0.35681700  0.35681700  0.35681700  1.0
  Mn  Mn5  1  0.14710600  0.14710600  0.14710600  1.0
  P  P6  1  0.54733700  0.95170700  0.25046200  1.0
  P  P7  1  0.25046200  0.54733700  0.95170700  1.0
  P  P8  1  0.04341400  0.74922400  0.45583600  1.0
  P  P9  1  0.74922400  0.45583600  0.04341400  1.0
  P  P10  1  0.45583600  0.04341400  0.74922400  1.0
  P  P11  1  0.95170700  0.25046200  0.54733700  1.0
  O  O12  1  0.51304500  0.89002400  0.66656400  1.0
  O  O13  1  0.89002400  0.66656400  0.51304500  1.0
  O  O14  1  0.74908100  0.93923400  0.09749400  1.0
  O  O15  1  0.66656400  0.51304500  0.89002400  1.0
  O  O16  1  0.40229200  0.97843500  0.17946000  1.0
  O  O17  1  0.57092300  0.75281200  0.40791000  1.0
  O  O18  1  0.09749400  0.74908100  0.93923400  1.0
  O  O19  1  0.40791000  0.57092300  0.75281200  1.0
  O  O20  1  0.00007100  0.82171700  0.61198300  1.0
  O  O21  1  0.75281200  0.40791000  0.57092300  1.0
  O  O22  1  0.05056400  0.89560000  0.25765100  1.0
  O  O23  1  0.82171700  0.61198300  0.00007100  1.0
  O  O24  1  0.17946000  0.40229200  0.97843500  1.0
  O  O25  1  0.93923400  0.09749400  0.74908100  1.0
  O  O26  1  0.24235300  0.59286100  0.44363900  1.0
  O  O27  1  0.97843500  0.17946000  0.40229200  1.0
  O  O28  1  0.59286100  0.44363900  0.24235300  1.0
  O  O29  1  0.89560000  0.25765100  0.05056400  1.0
  O  O30  1  0.44363900  0.24235300  0.59286100  1.0
  O  O31  1  0.61198300  0.00007100  0.82171700  1.0
  O  O32  1  0.31829900  0.49906500  0.11401900  1.0
  O  O33  1  0.25765100  0.05056400  0.89560000  1.0
  O  O34  1  0.11401900  0.31829900  0.49906500  1.0
  O  O35  1  0.49906500  0.11401900  0.31829900  1.0

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