TiSb3(PO4)6

High-Entropy Materials HEA

MP-ID: mp-774803 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

TiSb3(PO4)6

MP-ID

mp-774803

Elements

Sites

Density

3.3469

g/cm³

Volume

487.70

Å³

Cell a

8.9565

Cell b

8.9565

Cell c

8.9565

α Angle

58.25

β Angle

58.25

γ Angle

58.25

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
11.95	7.4081	3.3	(1,1,1)
12.38	7.1494	8.8	(1,0,0)
14.18	6.2453	45.9	(1,1,0)
19.84	4.4751	100.0	(2,1,1)
20.37	4.3594	69.5	(1,0,-1)
23.22	3.8304	2.2	(2,2,1)
23.68	3.7572	65.2	(2,1,0)
23.91	3.7221	2.1	(1,1,-1)
24.91	3.5747	1.9	(2,0,0)
28.59	3.1227	64.0	(2,2,0)
30.55	2.9267	1.3	(3,2,2)
31.61	2.8307	10.8	(2,0,-1)
31.70	2.8227	45.7	(3,2,1)
32.39	2.7642	2.5	(2,1,-1)
34.40	2.6072	4.5	(3,3,2)
35.36	2.5386	28.1	(3,1,0)
35.67	2.5169	27.0	(2,-1,-1)
37.45	2.4015	1.5	(3,2,0)
37.75	2.3831	1.5	(2,2,-1)
40.31	2.2376	5.5	(4,2,2)
41.43	2.1797	3.3	(2,0,-2)
42.05	2.1486	4.5	(4,3,2)
42.40	2.1320	4.3	(4,3,3)
42.60	2.1225	2.3	(4,2,1)

Get direct link

Energy Properties

Formation Energy/atom

-2.48523

eV/atom

Energy/atom

-7.53013

eV/atom

Energy above Hull

0.0208

eV/atom

Uncorrected Energy

-7.0452

eV/atom

Volume/atom

14.34

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0162

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.706

Element Family

Metalloid-Nonmetal

Solute Fraction

0.294

Interstitial Fraction

0.176

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8699

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2323

J/mol·K

Ω Parameter

0.0879

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.965%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6270

smaller = more stable mixing

VEC

4.265

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.058

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6275

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabzjtf aaaczluz aaadrtwd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774803

Reference Citation

The crystal structure and related material properties of TiSb3(PO4)6 were obtained from the Materials Project database (MP-ID: mp-774803, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_TiSb3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.95649606
_cell_length_b   8.95649606
_cell_length_c   8.95649604
_cell_angle_alpha   58.25223695
_cell_angle_beta   58.25223695
_cell_angle_gamma   58.25223772
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSb3(PO4)6
_chemical_formula_sum   'Ti1 Sb3 P6 O24'
_cell_volume   487.70147451
_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  0.85924300  0.85924300  0.85924300  1.0
  Sb  Sb1  1  0.14292700  0.14292700  0.14292700  1.0
  Sb  Sb2  1  0.35726600  0.35726600  0.35726600  1.0
  Sb  Sb3  1  0.64436400  0.64436400  0.64436400  1.0
  P  P4  1  0.46611600  0.75001500  0.03805300  1.0
  P  P5  1  0.75001500  0.03805300  0.46611600  1.0
  P  P6  1  0.03805300  0.46611600  0.75001500  1.0
  P  P7  1  0.96139300  0.54011700  0.24835200  1.0
  P  P8  1  0.24835200  0.96139300  0.54011700  1.0
  P  P9  1  0.54011700  0.24835200  0.96139300  1.0
  O  O10  1  0.51469500  0.27466600  0.13339100  1.0
  O  O11  1  0.13339100  0.51469500  0.27466600  1.0
  O  O12  1  0.28190300  0.91886200  0.06360000  1.0
  O  O13  1  0.27466600  0.13339100  0.51469500  1.0
  O  O14  1  0.44259200  0.57531300  0.21907100  1.0
  O  O15  1  0.63520000  0.78099300  0.00228000  1.0
  O  O16  1  0.91886200  0.06360000  0.28190300  1.0
  O  O17  1  0.57531300  0.21907100  0.44259200  1.0
  O  O18  1  0.21907100  0.44259200  0.57531300  1.0
  O  O19  1  0.98593300  0.36700400  0.22768300  1.0
  O  O20  1  0.93649800  0.71416600  0.07550200  1.0
  O  O21  1  0.22768300  0.98593300  0.36700400  1.0
  O  O22  1  0.78099300  0.00228000  0.63520000  1.0
  O  O23  1  0.06360000  0.28190300  0.91886200  1.0
  O  O24  1  0.00228000  0.63520000  0.78099300  1.0
  O  O25  1  0.78310800  0.56080200  0.42213800  1.0
  O  O26  1  0.42213800  0.78310800  0.56080200  1.0
  O  O27  1  0.07550200  0.93649800  0.71416600  1.0
  O  O28  1  0.36700400  0.22768300  0.98593300  1.0
  O  O29  1  0.56080200  0.42213800  0.78310800  1.0
  O  O30  1  0.72259800  0.87266300  0.48149400  1.0
  O  O31  1  0.71416600  0.07550200  0.93649800  1.0
  O  O32  1  0.87266300  0.48149400  0.72259800  1.0
  O  O33  1  0.48149400  0.72259800  0.87266300  1.0

Get direct link