Ti3Cr2Sb(PO4)6

High-Entropy Materials HEA

MP-ID: mp-774372 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Ti3Cr2Sb(PO4)6

MP-ID

mp-774372

Elements

Sites

Density

3.3199

g/cm³

Volume

469.76

Å³

Cell a

8.7147

Cell b

8.7147

Cell c

8.7147

α Angle

60.17

β Angle

60.17

γ Angle

60.17

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
12.41	7.1304	8.8	(1,0,0)
12.46	7.1066	2.4	(1,1,1)
14.36	6.1699	7.9	(1,1,0)
20.33	4.3683	100.0	(1,0,-1)
20.38	4.3573	20.7	(2,1,1)
23.89	3.7249	4.5	(1,1,-1)
23.91	3.7215	38.2	(2,1,0)
23.91	3.7215	76.5	(2,0,1)
23.96	3.7147	4.5	(2,2,1)
24.98	3.5652	14.7	(2,0,0)
28.94	3.0850	4.8	(2,2,0)
28.94	3.0850	9.7	(2,0,2)
31.57	2.8343	17.6	(2,0,-1)
31.67	2.8254	2.6	(3,2,2)
32.41	2.7621	4.9	(2,1,-1)
32.48	2.7565	93.2	(3,2,1)
35.60	2.5220	47.1	(2,-1,-1)
35.63	2.5199	7.6	(3,1,0)
35.72	2.5136	3.0	(3,3,2)
37.85	2.3768	3.7	(2,2,-1)
37.88	2.3750	5.4	(3,2,0)
37.93	2.3724	1.4	(3,3,1)
37.98	2.3689	1.4	(3,3,3)
41.34	2.1841	2.7	(2,0,-2)

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Energy Properties

Formation Energy/atom

-2.71317

eV/atom

Energy/atom

-8.22332

eV/atom

Energy above Hull

0.0901

eV/atom

Uncorrected Energy

-7.6543

eV/atom

Volume/atom

13.05

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019160

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

0.0723

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.331%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7326

smaller = more stable mixing

VEC

4.306

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.326

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkae aaaefmhv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774372

Reference Citation

The crystal structure and related material properties of Ti3Cr2Sb(PO4)6 were obtained from the Materials Project database (MP-ID: mp-774372, 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_Ti3Cr2Sb(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.71474331
_cell_length_b   8.71474331
_cell_length_c   8.71474324
_cell_angle_alpha   60.16582036
_cell_angle_beta   60.16582036
_cell_angle_gamma   60.16581596
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Cr2Sb(PO4)6
_chemical_formula_sum   'Ti3 Cr2 Sb1 P6 O24'
_cell_volume   469.76079561
_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  0.14540000  0.14540000  0.14540000  1.0
  Ti  Ti1  1  0.35316300  0.35316300  0.35316300  1.0
  Ti  Ti2  1  0.64574300  0.64574300  0.64574300  1.0
  Cr  Cr3  1  0.00051700  0.00051700  0.00051700  1.0
  Cr  Cr4  1  0.49836300  0.49836300  0.49836300  1.0
  Sb  Sb5  1  0.85218100  0.85218100  0.85218100  1.0
  P  P6  1  0.44205300  0.75046500  0.05069600  1.0
  P  P7  1  0.75046500  0.05069600  0.44205300  1.0
  P  P8  1  0.95679500  0.53618400  0.26146200  1.0
  P  P9  1  0.26146200  0.95679500  0.53618400  1.0
  P  P10  1  0.53618400  0.26146200  0.95679500  1.0
  P  P11  1  0.05069600  0.44205300  0.75046500  1.0
  O  O12  1  0.47608300  0.33770300  0.11066900  1.0
  O  O13  1  0.11066900  0.47608300  0.33770300  1.0
  O  O14  1  0.25283200  0.91457000  0.06128900  1.0
  O  O15  1  0.33770300  0.11066900  0.47608300  1.0
  O  O16  1  0.58978000  0.80448500  0.03825400  1.0
  O  O17  1  0.41406100  0.58780900  0.24023000  1.0
  O  O18  1  0.91457000  0.06128900  0.25283200  1.0
  O  O19  1  0.58780900  0.24023000  0.41406100  1.0
  O  O20  1  0.99818700  0.38370500  0.19119900  1.0
  O  O21  1  0.24023000  0.41406100  0.58780900  1.0
  O  O22  1  0.95463200  0.72835700  0.10665900  1.0
  O  O23  1  0.19119900  0.99818700  0.38370500  1.0
  O  O24  1  0.80448500  0.03825400  0.58978000  1.0
  O  O25  1  0.06128900  0.25283200  0.91457000  1.0
  O  O26  1  0.76424200  0.55337100  0.42074000  1.0
  O  O27  1  0.03825400  0.58978000  0.80448500  1.0
  O  O28  1  0.42074000  0.76424200  0.55337100  1.0
  O  O29  1  0.10665900  0.95463200  0.72835700  1.0
  O  O30  1  0.55337100  0.42074000  0.76424200  1.0
  O  O31  1  0.38370500  0.19119900  0.99818700  1.0
  O  O32  1  0.69983900  0.87858100  0.49970400  1.0
  O  O33  1  0.72835700  0.10665900  0.95463200  1.0
  O  O34  1  0.87858100  0.49970400  0.69983900  1.0
  O  O35  1  0.49970400  0.69983900  0.87858100  1.0

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