Ti3MnSb2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-775892 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Ti3MnSb2(PO4)6

MP-ID

mp-775892

Elements

Sites

Density

3.4459

g/cm³

Volume

487.62

Å³

Cell a

8.8997

Cell b

8.8997

Cell c

8.8997

α Angle

59.05

β Angle

59.05

γ Angle

59.05

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
14.18	6.2465	27.2	(1,1,0)
19.96	4.4489	2.8	(2,1,1)
20.25	4.3857	33.0	(1,-1,0)
20.25	4.3857	66.0	(1,0,-1)
23.65	3.7619	73.7	(2,1,0)
24.32	3.6592	2.5	(2,2,2)
24.81	3.5894	32.4	(2,0,0)
31.42	2.8469	10.8	(2,0,-1)
31.85	2.8097	100.0	(3,2,1)
32.23	2.7777	14.2	(2,-1,1)
32.23	2.7777	7.1	(2,1,-1)
34.76	2.5811	5.1	(3,3,2)
35.28	2.5441	3.7	(3,1,0)
35.45	2.5321	40.9	(2,-1,-1)
40.55	2.2245	10.4	(4,2,2)
41.17	2.1928	1.4	(2,-2,0)
41.17	2.1928	2.8	(2,0,-2)
42.40	2.1319	3.5	(4,3,2)
42.70	2.1178	1.6	(4,2,1)
42.88	2.1092	2.3	(4,3,3)
43.06	2.1006	1.4	(3,1,-1)
43.46	2.0822	16.6	(4,1,1)
43.75	2.0691	2.5	(3,0,-1)
43.75	2.0691	1.3	(1,0,-3)

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Energy Properties

Formation Energy/atom

-2.69274

eV/atom

Energy/atom

-8.03580

eV/atom

Energy above Hull

0.0890

eV/atom

Uncorrected Energy

-7.5315

eV/atom

Volume/atom

13.54

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014360

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

0.0607

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.036%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7221

smaller = more stable mixing

VEC

4.306

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.753

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkaq aaadzuvm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775892

Reference Citation

The crystal structure and related material properties of Ti3MnSb2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-775892, 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_Ti3MnSb2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.89964944
_cell_length_b   8.89964944
_cell_length_c   8.89964889
_cell_angle_alpha   59.04862855
_cell_angle_beta   59.04862855
_cell_angle_gamma   59.04863252
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3MnSb2(PO4)6
_chemical_formula_sum   'Ti3 Mn1 Sb2 P6 O24'
_cell_volume   487.61598738
_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  0.14699400  0.14699400  0.14699400  1.0
  Ti  Ti1  1  0.35026600  0.35026600  0.35026600  1.0
  Ti  Ti2  1  0.64947400  0.64947400  0.64947400  1.0
  Mn  Mn3  1  0.84849500  0.84849500  0.84849500  1.0
  Sb  Sb4  1  0.99467200  0.99467200  0.99467200  1.0
  Sb  Sb5  1  0.49678300  0.49678300  0.49678300  1.0
  P  P6  1  0.04687000  0.45429600  0.75032400  1.0
  P  P7  1  0.45429600  0.75032400  0.04687000  1.0
  P  P8  1  0.25437400  0.95815500  0.53928000  1.0
  P  P9  1  0.53928000  0.25437400  0.95815500  1.0
  P  P10  1  0.95815500  0.53928000  0.25437400  1.0
  P  P11  1  0.75032400  0.04687000  0.45429600  1.0
  O  O12  1  0.11349800  0.49379900  0.31701500  1.0
  O  O13  1  0.31701500  0.11349800  0.49379900  1.0
  O  O14  1  0.06681300  0.26187700  0.91291400  1.0
  O  O15  1  0.49379900  0.31701500  0.11349800  1.0
  O  O16  1  0.02664500  0.60411900  0.79854600  1.0
  O  O17  1  0.23829000  0.42624700  0.58229600  1.0
  O  O18  1  0.26187700  0.91291400  0.06681300  1.0
  O  O19  1  0.42624700  0.58229600  0.23829000  1.0
  O  O20  1  0.19484000  0.99654200  0.38488500  1.0
  O  O21  1  0.58229600  0.23829000  0.42624700  1.0
  O  O22  1  0.09350800  0.94408300  0.73116300  1.0
  O  O23  1  0.38488500  0.19484000  0.99654200  1.0
  O  O24  1  0.60411900  0.79854600  0.02664500  1.0
  O  O25  1  0.91291400  0.06681300  0.26187700  1.0
  O  O26  1  0.41966200  0.76811400  0.55736600  1.0
  O  O27  1  0.79854600  0.02664500  0.60411900  1.0
  O  O28  1  0.55736600  0.41966200  0.76811400  1.0
  O  O29  1  0.73116300  0.09350800  0.94408300  1.0
  O  O30  1  0.76811400  0.55736600  0.41966200  1.0
  O  O31  1  0.99654200  0.38488500  0.19484000  1.0
  O  O32  1  0.49481900  0.69699500  0.88597900  1.0
  O  O33  1  0.94408300  0.73116300  0.09350800  1.0
  O  O34  1  0.69699500  0.88597900  0.49481900  1.0
  O  O35  1  0.88597900  0.49481900  0.69699500  1.0

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