Ti3CrSb2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-778268 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Ti3CrSb2(PO4)6

MP-ID

mp-778268

Elements

Sites

Density

3.5401

g/cm³

Volume

473.27

Å³

Cell a

8.8509

Cell b

8.8509

Cell c

8.8509

α Angle

58.48

β Angle

58.48

γ Angle

58.48

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
14.32	6.1836	27.0	(1,1,0)
20.08	4.4231	2.3	(2,1,1)
20.54	4.3236	100.0	(1,0,-1)
23.91	3.7212	71.3	(2,1,0)
24.36	3.6542	2.0	(2,2,2)
25.13	3.5434	33.5	(2,0,0)
31.88	2.8072	11.2	(2,0,-1)
32.07	2.7909	96.6	(3,2,1)
32.68	2.7406	22.9	(2,1,-1)
34.86	2.5737	6.3	(3,3,2)
35.70	2.5149	4.0	(3,1,0)
35.98	2.4962	38.2	(2,-1,-1)
40.80	2.2115	7.4	(4,2,2)
40.80	2.2115	3.7	(2,2,4)
41.78	2.1618	4.1	(2,0,-2)
42.60	2.1224	3.5	(4,3,2)
42.98	2.1042	2.8	(4,3,3)
43.07	2.1000	1.5	(4,2,1)
43.66	2.0730	1.5	(3,1,-1)
43.93	2.0612	15.5	(4,1,1)
44.39	2.0407	4.0	(3,0,-1)
46.10	1.9689	31.3	(4,3,1)
46.77	1.9422	2.5	(3,2,-1)
48.50	1.8771	1.9	(4,1,0)

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Energy Properties

Formation Energy/atom

-2.66729

eV/atom

Energy/atom

-8.02400

eV/atom

Energy above Hull

0.0958

eV/atom

Uncorrected Energy

-7.5105

eV/atom

Volume/atom

13.15

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9918

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012660

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

0.0652

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.069%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7164

smaller = more stable mixing

VEC

4.278

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.856

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkid aaaczlhi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778268

Reference Citation

The crystal structure and related material properties of Ti3CrSb2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-778268, 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_Ti3CrSb2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.85085968
_cell_length_b   8.85085968
_cell_length_c   8.85085952
_cell_angle_alpha   58.48335028
_cell_angle_beta   58.48335028
_cell_angle_gamma   58.48335067
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3CrSb2(PO4)6
_chemical_formula_sum   'Ti3 Cr1 Sb2 P6 O24'
_cell_volume   473.26524366
_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  0.14760000  0.14760000  0.14760000  1.0
  Ti  Ti1  1  0.35156900  0.35156900  0.35156900  1.0
  Ti  Ti2  1  0.64747700  0.64747700  0.64747700  1.0
  Cr  Cr3  1  0.85336600  0.85336600  0.85336600  1.0
  Sb  Sb4  1  0.99917800  0.99917800  0.99917800  1.0
  Sb  Sb5  1  0.49790900  0.49790900  0.49790900  1.0
  P  P6  1  0.46139600  0.74996900  0.04078900  1.0
  P  P7  1  0.74996900  0.04078900  0.46139600  1.0
  P  P8  1  0.95892200  0.54119900  0.24988300  1.0
  P  P9  1  0.24988300  0.95892200  0.54119900  1.0
  P  P10  1  0.54119900  0.24988300  0.95892200  1.0
  P  P11  1  0.04078900  0.46139600  0.74996900  1.0
  O  O12  1  0.50412900  0.30285600  0.11750700  1.0
  O  O13  1  0.11750700  0.50412900  0.30285600  1.0
  O  O14  1  0.26692500  0.91676000  0.06254100  1.0
  O  O15  1  0.30285600  0.11750700  0.50412900  1.0
  O  O16  1  0.61503400  0.79957200  0.01171100  1.0
  O  O17  1  0.43571100  0.58061800  0.23292400  1.0
  O  O18  1  0.91676000  0.06254100  0.26692500  1.0
  O  O19  1  0.58061800  0.23292400  0.43571100  1.0
  O  O20  1  0.99476400  0.38299200  0.19745800  1.0
  O  O21  1  0.23292400  0.43571100  0.58061800  1.0
  O  O22  1  0.94016100  0.73326400  0.08282800  1.0
  O  O23  1  0.19745800  0.99476400  0.38299200  1.0
  O  O24  1  0.79957200  0.01171100  0.61503400  1.0
  O  O25  1  0.06254100  0.26692500  0.91676000  1.0
  O  O26  1  0.76870900  0.56200100  0.41819000  1.0
  O  O27  1  0.01171100  0.61503400  0.79957200  1.0
  O  O28  1  0.41819000  0.76870900  0.56200100  1.0
  O  O29  1  0.08282800  0.94016100  0.73326400  1.0
  O  O30  1  0.56200100  0.41819000  0.76870900  1.0
  O  O31  1  0.38299200  0.19745800  0.99476400  1.0
  O  O32  1  0.69754700  0.88297900  0.49355900  1.0
  O  O33  1  0.73326400  0.08282800  0.94016100  1.0
  O  O34  1  0.88297900  0.49355900  0.69754700  1.0
  O  O35  1  0.49355900  0.69754700  0.88297900  1.0

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