Ti3FeSb2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-776760 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Ti3FeSb2(PO4)6

MP-ID

mp-776760

Elements

Sites

Density

3.4581

g/cm³

Volume

486.34

Å³

Cell a

8.8906

Cell b

8.8906

Cell c

8.8906

α Angle

59.07

β Angle

59.07

γ Angle

59.07

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
14.19	6.2411	26.0	(1,1,0)
19.98	4.4444	2.5	(2,1,1)
20.26	4.3825	100.0	(1,0,-1)
23.67	3.7587	71.7	(2,1,0)
24.35	3.6550	2.6	(2,2,2)
24.83	3.5865	32.5	(2,0,0)
31.45	2.8447	3.7	(2,-1,0)
31.45	2.8447	7.4	(2,0,-1)
31.88	2.8069	97.5	(3,2,1)
32.25	2.7756	21.2	(2,1,-1)
34.80	2.5782	5.7	(3,3,2)
35.31	2.5420	3.5	(3,1,0)
35.48	2.5302	26.5	(2,-1,-1)
35.48	2.5302	13.3	(1,1,-2)
40.60	2.2222	10.3	(4,2,2)
41.20	2.1912	4.3	(2,0,-2)
42.45	2.1296	3.8	(4,3,2)
42.74	2.1158	1.8	(4,2,1)
42.93	2.1068	2.2	(4,3,3)
43.10	2.0990	2.3	(3,1,-1)
43.50	2.0804	8.2	(3,0,3)
43.50	2.0804	8.1	(4,1,1)
43.79	2.0675	3.9	(3,0,-1)
45.78	1.9820	29.3	(4,3,1)

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Energy Properties

Formation Energy/atom

-2.66396

eV/atom

Energy/atom

-7.98781

eV/atom

Energy above Hull

0.0850

eV/atom

Uncorrected Energy

-7.4671

eV/atom

Volume/atom

13.51

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012340

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

0.0619

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.003%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7084

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.913

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkga aaadztrj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776760

Reference Citation

The crystal structure and related material properties of Ti3FeSb2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-776760, 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_Ti3FeSb2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.89058467
_cell_length_b   8.89058467
_cell_length_c   8.89058493
_cell_angle_alpha   59.06686414
_cell_angle_beta   59.06686414
_cell_angle_gamma   59.06686843
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3FeSb2(PO4)6
_chemical_formula_sum   'Ti3 Fe1 Sb2 P6 O24'
_cell_volume   486.33532743
_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  0.14571200  0.14571200  0.14571200  1.0
  Ti  Ti1  1  0.35135700  0.35135700  0.35135700  1.0
  Ti  Ti2  1  0.64943200  0.64943200  0.64943200  1.0
  Fe  Fe3  1  0.84880100  0.84880100  0.84880100  1.0
  Sb  Sb4  1  0.99163900  0.99163900  0.99163900  1.0
  Sb  Sb5  1  0.49715600  0.49715600  0.49715600  1.0
  P  P6  1  0.95909100  0.53867100  0.25358700  1.0
  P  P7  1  0.25358700  0.95909100  0.53867100  1.0
  P  P8  1  0.53867100  0.25358700  0.95909100  1.0
  P  P9  1  0.45755900  0.75156700  0.04393500  1.0
  P  P10  1  0.75156700  0.04393500  0.45755900  1.0
  P  P11  1  0.04393500  0.45755900  0.75156700  1.0
  O  O12  1  0.49783700  0.31132900  0.11600400  1.0
  O  O13  1  0.11600400  0.49783700  0.31132900  1.0
  O  O14  1  0.26533200  0.91415500  0.06406400  1.0
  O  O15  1  0.31132900  0.11600400  0.49783700  1.0
  O  O16  1  0.60930700  0.80088300  0.01990600  1.0
  O  O17  1  0.43237200  0.58199700  0.23505500  1.0
  O  O18  1  0.91415500  0.06406400  0.26533200  1.0
  O  O19  1  0.58199700  0.23505500  0.43237200  1.0
  O  O20  1  0.99616600  0.38354300  0.19593900  1.0
  O  O21  1  0.23505500  0.43237200  0.58199700  1.0
  O  O22  1  0.94291100  0.73120700  0.09011300  1.0
  O  O23  1  0.19593900  0.99616600  0.38354300  1.0
  O  O24  1  0.80088300  0.01990600  0.60930700  1.0
  O  O25  1  0.06406400  0.26533200  0.91415500  1.0
  O  O26  1  0.76915200  0.55835900  0.41936200  1.0
  O  O27  1  0.01990600  0.60930700  0.80088300  1.0
  O  O28  1  0.41936200  0.76915200  0.55835900  1.0
  O  O29  1  0.09011300  0.94291100  0.73120700  1.0
  O  O30  1  0.55835900  0.41936200  0.76915200  1.0
  O  O31  1  0.38354300  0.19593900  0.99616600  1.0
  O  O32  1  0.69631400  0.88545700  0.49473100  1.0
  O  O33  1  0.73120700  0.09011300  0.94291100  1.0
  O  O34  1  0.88545700  0.49473100  0.69631400  1.0
  O  O35  1  0.49473100  0.69631400  0.88545700  1.0

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