TiV3Cr2(PO4)6

高熵材料 HEA

MP-ID: mp-882198 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

TiV3Cr2(PO4)6

MP-ID

mp-882198

Elements

Sites

Density

3.2111

g/cm³

Volume

452.23

Å³

Cell a

8.6032

Cell b

8.6032

Cell c

8.6032

α Angle

60.19

β Angle

60.19

γ Angle

60.19

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
20.59	4.3142	63.3	(1,0,-1)
20.65	4.3016	7.0	(2,1,1)
24.22	3.6747	100.0	(2,1,0)
25.30	3.5208	15.0	(2,0,0)
29.32	3.0461	7.8	(2,2,0)
31.97	2.7992	15.7	(2,0,-1)
32.83	2.7277	5.2	(2,1,-1)
32.91	2.7213	58.5	(3,2,1)
36.06	2.4908	29.9	(2,-1,-1)
36.10	2.4883	1.5	(3,1,0)
42.01	2.1508	6.9	(4,2,2)
43.91	2.0618	1.8	(3,1,-1)
43.99	2.0583	1.5	(4,2,1)
44.05	2.0556	3.0	(4,3,2)
44.05	2.0556	1.5	(3,2,4)
44.62	2.0307	3.9	(3,3,0)
47.22	1.9248	26.0	(4,3,1)
48.99	1.8592	4.1	(4,1,0)
49.56	1.8393	1.9	(2,2,-2)
49.62	1.8374	15.0	(4,2,0)
49.62	1.8374	7.5	(2,0,4)
52.16	1.7536	4.1	(4,4,4)
53.64	1.7086	1.2	(3,0,-2)
53.72	1.7063	3.2	(4,3,0)

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Energy Properties

Formation Energy/atom

-2.65221

eV/atom

Energy/atom

-8.36602

eV/atom

Energy above Hull

0.0740

eV/atom

Uncorrected Energy

-7.6553

eV/atom

Volume/atom

12.56

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028750

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

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

0.2332

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.422%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7408

smaller = more stable mixing

VEC

4.361

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.487

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzqdb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-882198

Reference Citation

The crystal structure and related material properties of TiV3Cr2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-882198, 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_TiV3Cr2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.60317190
_cell_length_b   8.60317190
_cell_length_c   8.60317162
_cell_angle_alpha   60.19331887
_cell_angle_beta   60.19331887
_cell_angle_gamma   60.19331710
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiV3Cr2(PO4)6
_chemical_formula_sum   'Ti1 V3 Cr2 P6 O24'
_cell_volume   452.22839053
_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  0.14568500  0.14568500  0.14568500  1.0
  V  V1  1  0.64300800  0.64300800  0.64300800  1.0
  V  V2  1  0.85604700  0.85604700  0.85604700  1.0
  V  V3  1  0.35713100  0.35713100  0.35713100  1.0
  Cr  Cr4  1  0.00011700  0.00011700  0.00011700  1.0
  Cr  Cr5  1  0.49965500  0.49965500  0.49965500  1.0
  P  P6  1  0.95652600  0.25033900  0.54465900  1.0
  P  P7  1  0.54465900  0.95652600  0.25033900  1.0
  P  P8  1  0.25033900  0.54465900  0.95652600  1.0
  P  P9  1  0.74999700  0.45669300  0.04300300  1.0
  P  P10  1  0.45669300  0.04300300  0.74999700  1.0
  P  P11  1  0.04300300  0.74999700  0.45669300  1.0
  O  O12  1  0.50696700  0.11297700  0.31120000  1.0
  O  O13  1  0.31120000  0.50696700  0.11297700  1.0
  O  O14  1  0.11297700  0.31120000  0.50696700  1.0
  O  O15  1  0.93850200  0.08738200  0.74028700  1.0
  O  O16  1  0.00414500  0.18558500  0.38182100  1.0
  O  O17  1  0.76023900  0.41186800  0.55347700  1.0
  O  O18  1  0.74028700  0.93850200  0.08738200  1.0
  O  O19  1  0.55347700  0.76023900  0.41186800  1.0
  O  O20  1  0.81137300  0.61365400  0.00627600  1.0
  O  O21  1  0.41186800  0.55347700  0.76023900  1.0
  O  O22  1  0.91508900  0.25890100  0.06077900  1.0
  O  O23  1  0.61365400  0.00627600  0.81137300  1.0
  O  O24  1  0.38182100  0.00414500  0.18558500  1.0
  O  O25  1  0.08738200  0.74028700  0.93850200  1.0
  O  O26  1  0.58937800  0.43806200  0.24169100  1.0
  O  O27  1  0.18558500  0.38182100  0.00414500  1.0
  O  O28  1  0.43806200  0.24169100  0.58937800  1.0
  O  O29  1  0.25890100  0.06077900  0.91508900  1.0
  O  O30  1  0.24169100  0.58937800  0.43806200  1.0
  O  O31  1  0.00627600  0.81137300  0.61365400  1.0
  O  O32  1  0.06077900  0.91508900  0.25890100  1.0
  O  O33  1  0.88685000  0.68931100  0.49133700  1.0
  O  O34  1  0.68931100  0.49133700  0.88685000  1.0
  O  O35  1  0.49133700  0.88685000  0.68931100  1.0

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