Li7TiCr3(PO4)6

高熵材料 HEA

MP-ID: mp-850412 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Li7TiCr3(PO4)6

MP-ID

mp-850412

Elements

Sites

Density

2.7926

g/cm³

Volume

488.94

Å³

Cell a

8.8126

Cell b

8.8126

Cell c

8.8126

α Angle

60.46

β Angle

60.46

γ Angle

60.46

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
14.16	6.2527	19.2	(1,1,0)
20.01	4.4367	17.1	(1,0,-1)
20.15	4.4061	14.5	(1,1,2)
20.15	4.4061	29.0	(2,1,1)
23.58	3.7729	100.0	(2,1,0)
24.83	3.5853	4.4	(2,2,2)
28.55	3.1263	32.0	(2,2,0)
31.07	2.8784	18.5	(2,0,-1)
32.10	2.7886	10.7	(2,1,3)
32.10	2.7886	21.4	(3,2,1)
35.03	2.5615	18.3	(2,-1,-1)
35.11	2.5556	11.2	(3,1,0)
40.97	2.2030	1.2	(4,2,2)
42.66	2.1193	2.6	(3,1,-1)
42.84	2.1109	3.2	(4,2,1)
42.98	2.1042	3.8	(4,2,3)
42.98	2.1042	1.9	(4,3,2)
43.28	2.0907	2.0	(3,0,-1)
43.28	2.0907	1.0	(3,-1,0)
43.70	2.0715	1.3	(4,3,3)
45.79	1.9814	5.3	(3,2,-1)
46.00	1.9732	11.5	(4,3,1)
47.61	1.9098	1.5	(4,1,0)
48.11	1.8912	4.9	(2,2,-2)

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Energy Properties

Formation Energy/atom

-2.64930

eV/atom

Energy/atom

-7.56298

eV/atom

Energy above Hull

0.0846

eV/atom

Uncorrected Energy

-7.0146

eV/atom

Volume/atom

11.93

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022500

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.585

Element Family

Metalloid-Nonmetal

Solute Fraction

0.415

Interstitial Fraction

0.146

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1784

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7974

J/mol·K

Ω Parameter

0.1529

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.909%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9870

smaller = more stable mixing

VEC

3.780

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.253

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzmav aaaefidf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850412

Reference Citation

The crystal structure and related material properties of Li7TiCr3(PO4)6 were obtained from the Materials Project database (MP-ID: mp-850412, 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_Li7TiCr3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.81259552
_cell_length_b   8.81259552
_cell_length_c   8.81259622
_cell_angle_alpha   60.45690458
_cell_angle_beta   60.45690458
_cell_angle_gamma   60.45690413
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li7TiCr3(PO4)6
_chemical_formula_sum   'Li7 Ti1 Cr3 P6 O24'
_cell_volume   488.94422506
_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
  Li  Li0  1  0.79847300  0.62875200  0.24834000  1.0
  Li  Li1  1  0.62875200  0.24834000  0.79847300  1.0
  Li  Li2  1  0.24834000  0.79847300  0.62875200  1.0
  Li  Li3  1  0.47457500  0.47457500  0.47457500  1.0
  Li  Li4  1  0.80079100  0.05908600  0.23597900  1.0
  Li  Li5  1  0.23597900  0.80079100  0.05908600  1.0
  Li  Li6  1  0.05908600  0.23597900  0.80079100  1.0
  Ti  Ti7  1  0.14364900  0.14364900  0.14364900  1.0
  Cr  Cr8  1  0.85429500  0.85429500  0.85429500  1.0
  Cr  Cr9  1  0.35266900  0.35266900  0.35266900  1.0
  Cr  Cr10  1  0.64448700  0.64448700  0.64448700  1.0
  P  P11  1  0.95436800  0.25381500  0.53786500  1.0
  P  P12  1  0.53786500  0.95436800  0.25381500  1.0
  P  P13  1  0.25381500  0.53786500  0.95436800  1.0
  P  P14  1  0.74824400  0.45598600  0.04543600  1.0
  P  P15  1  0.45598600  0.04543600  0.74824400  1.0
  P  P16  1  0.04543600  0.74824400  0.45598600  1.0
  O  O17  1  0.91172300  0.10234000  0.72866600  1.0
  O  O18  1  0.00046900  0.20428700  0.37296800  1.0
  O  O19  1  0.77263300  0.42518300  0.53988600  1.0
  O  O20  1  0.52773300  0.11413200  0.29019400  1.0
  O  O21  1  0.72866600  0.91172300  0.10234000  1.0
  O  O22  1  0.53988600  0.77263300  0.42518300  1.0
  O  O23  1  0.29019400  0.52773300  0.11413200  1.0
  O  O24  1  0.42518300  0.53988600  0.77263300  1.0
  O  O25  1  0.80023700  0.60912000  0.02709500  1.0
  O  O26  1  0.91309800  0.26554100  0.06270400  1.0
  O  O27  1  0.11413200  0.29019400  0.52773300  1.0
  O  O28  1  0.60912000  0.02709500  0.80023700  1.0
  O  O29  1  0.37296800  0.00046900  0.20428700  1.0
  O  O30  1  0.87425300  0.71581900  0.48811600  1.0
  O  O31  1  0.10234000  0.72866600  0.91172300  1.0
  O  O32  1  0.20428700  0.37296800  0.00046900  1.0
  O  O33  1  0.58588000  0.43042900  0.22848700  1.0
  O  O34  1  0.71581900  0.48811600  0.87425300  1.0
  O  O35  1  0.43042900  0.22848700  0.58588000  1.0
  O  O36  1  0.26554100  0.06270400  0.91309800  1.0
  O  O37  1  0.48811600  0.87425300  0.71581900  1.0
  O  O38  1  0.02709500  0.80023700  0.60912000  1.0
  O  O39  1  0.22848700  0.58588000  0.43042900  1.0
  O  O40  1  0.06270400  0.91309800  0.26554100  1.0

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