Na2Ti3Fe(PO4)6

High-Entropy Materials HEA

MP-ID: mp-772859 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Na2Ti3Fe(PO4)6

MP-ID

mp-772859

Elements

Sites

Density

2.8890

g/cm³

Volume

468.59

Å³

Cell a

8.9311

Cell b

8.9311

Cell c

8.9311

α Angle

56.98

β Angle

56.98

γ Angle

56.98

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
14.38	6.1584	20.6	(1,1,0)
19.93	4.4561	25.7	(2,1,1)
20.85	4.2598	36.8	(1,0,-1)
23.87	3.7272	2.4	(2,2,2)
24.06	3.6986	100.0	(2,1,0)
25.42	3.5034	3.0	(2,0,0)
29.00	3.0792	26.8	(2,2,0)
31.90	2.8051	55.9	(3,2,1)
32.35	2.7673	9.4	(2,0,-1)
32.35	2.7673	4.7	(1,0,-2)
33.11	2.7058	2.0	(2,1,-1)
35.99	2.4955	2.9	(3,1,0)
36.54	2.4594	16.3	(2,-1,-1)
38.55	2.3356	4.8	(3,0,0)
40.49	2.2280	2.5	(4,2,2)
42.10	2.1464	2.1	(4,3,2)
42.10	2.1464	4.2	(4,2,3)
43.05	2.1009	1.4	(4,2,1)
44.12	2.0528	4.0	(4,1,1)
44.23	2.0480	2.7	(3,1,-1)
45.97	1.9743	11.9	(4,3,1)
47.30	1.9217	3.0	(3,2,-1)
47.55	1.9124	2.2	(4,4,2)
48.87	1.8636	3.3	(4,4,4)

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Energy Properties

Formation Energy/atom

-2.78625

eV/atom

Energy/atom

-7.95525

eV/atom

Energy above Hull

0.0572

eV/atom

Uncorrected Energy

-7.4346

eV/atom

Volume/atom

13.02

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0014

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004270

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

0.0542

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.174%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8245

smaller = more stable mixing

VEC

4.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.185

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzikg aaadzmoi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772859

Reference Citation

The crystal structure and related material properties of Na2Ti3Fe(PO4)6 were obtained from the Materials Project database (MP-ID: mp-772859, 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_Na2Ti3Fe(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.93107501
_cell_length_b   8.93107501
_cell_length_c   8.93107422
_cell_angle_alpha   56.97524329
_cell_angle_beta   56.97524329
_cell_angle_gamma   56.97524464
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2Ti3Fe(PO4)6
_chemical_formula_sum   'Na2 Ti3 Fe1 P6 O24'
_cell_volume   468.59181715
_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
  Na  Na0  1  0.99983300  0.99983300  0.99983300  1.0
  Na  Na1  1  0.50278100  0.50278100  0.50278100  1.0
  Ti  Ti2  1  0.85495100  0.85495100  0.85495100  1.0
  Ti  Ti3  1  0.35315100  0.35315100  0.35315100  1.0
  Ti  Ti4  1  0.14554200  0.14554200  0.14554200  1.0
  Fe  Fe5  1  0.64705800  0.64705800  0.64705800  1.0
  P  P6  1  0.96336000  0.25057600  0.53631100  1.0
  P  P7  1  0.46214100  0.03339700  0.75313100  1.0
  P  P8  1  0.75313100  0.46214100  0.03339700  1.0
  P  P9  1  0.25057600  0.53631100  0.96336000  1.0
  P  P10  1  0.53631100  0.96336000  0.25057600  1.0
  P  P11  1  0.03339700  0.75313100  0.46214100  1.0
  O  O12  1  0.00521400  0.19582100  0.37670400  1.0
  O  O13  1  0.90563700  0.09581300  0.73099300  1.0
  O  O14  1  0.90522800  0.26664500  0.10055000  1.0
  O  O15  1  0.62407200  0.99858900  0.80019000  1.0
  O  O16  1  0.50987600  0.14741800  0.25565700  1.0
  O  O17  1  0.80167200  0.44602300  0.52157300  1.0
  O  O18  1  0.46486600  0.19841900  0.55815200  1.0
  O  O19  1  0.76001600  0.47779000  0.85085100  1.0
  O  O20  1  0.80019000  0.62407200  0.99858900  1.0
  O  O21  1  0.26664500  0.10055000  0.90522800  1.0
  O  O22  1  0.85085100  0.76001600  0.47779000  1.0
  O  O23  1  0.55815200  0.46486600  0.19841900  1.0
  O  O24  1  0.44602300  0.52157300  0.80167200  1.0
  O  O25  1  0.14741800  0.25565700  0.50987600  1.0
  O  O26  1  0.73099300  0.90563700  0.09581300  1.0
  O  O27  1  0.19582100  0.37670400  0.00521400  1.0
  O  O28  1  0.25565700  0.50987600  0.14741800  1.0
  O  O29  1  0.52157300  0.80167200  0.44602300  1.0
  O  O30  1  0.19841900  0.55815200  0.46486600  1.0
  O  O31  1  0.47779000  0.85085100  0.76001600  1.0
  O  O32  1  0.37670400  0.00521400  0.19582100  1.0
  O  O33  1  0.09581300  0.73099300  0.90563700  1.0
  O  O34  1  0.10055000  0.90522800  0.26664500  1.0
  O  O35  1  0.99858900  0.80019000  0.62407200  1.0

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