LiU6TiP10

High-Entropy Materials HEA

MP-ID: mp-3294229 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

LiU6TiP10

MP-ID

mp-3294229

Elements

Sites

Density

9.0582

g/cm³

Volume

328.64

Å³

Cell a

8.2460

Cell b

8.2460

Cell c

5.5808

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
12.39	7.1413	13.1	(1,0,-1,0)
21.55	4.1230	38.3	(2,-1,-1,0)
24.94	3.5706	21.4	(2,0,-2,0)
26.89	3.3162	100.0	(2,-1,-1,1)
26.89	3.3162	50.0	(1,-2,1,1)
32.08	2.7904	34.7	(0,0,0,2)
34.51	2.5991	2.0	(1,0,-1,2)
37.00	2.4299	39.2	(3,-1,-2,1)
37.00	2.4299	19.6	(2,-3,1,1)
37.79	2.3804	56.8	(3,0,-3,0)
38.97	2.3109	49.7	(2,-1,-1,2)
41.05	2.1987	4.4	(2,0,-2,2)
41.05	2.1987	8.8	(2,-2,0,2)
43.92	2.0615	1.1	(4,-2,-2,0)
45.81	1.9806	5.7	(4,-1,-3,0)
45.81	1.9806	2.8	(3,-4,1,0)
46.99	1.9338	25.8	(4,-2,-2,1)
48.79	1.8666	6.7	(3,1,-4,1)
48.79	1.8666	33.4	(4,-1,-3,1)
50.39	1.8110	27.0	(3,0,-3,2)
54.08	1.6957	23.7	(2,-1,-1,3)
55.41	1.6581	5.7	(4,-2,-2,2)
55.41	1.6581	2.8	(2,-4,2,2)
56.14	1.6383	6.2	(5,-2,-3,0)

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Energy Properties

Formation Energy/atom

-1.16732

eV/atom

Energy/atom

-33.66718

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.6672

eV/atom

Volume/atom

18.26

Å³

c/a Ratio

0.6768

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.2144

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.040210

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

P · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.556

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

0.3616

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.093%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4291

smaller = more stable mixing

VEC

4.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.129

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfldd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294229

Reference Citation

The crystal structure and related material properties of LiU6TiP10 were obtained from the Materials Project database (MP-ID: mp-3294229, 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_LiU6TiP10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.24603579
_cell_length_b   8.24603482
_cell_length_c   5.58082949
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999546
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiU6TiP10
_chemical_formula_sum   'Li1 U6 Ti1 P10'
_cell_volume   328.63951788
_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  0.00000000  0.00000000  0.00000000  1.0
  U  U1  1  0.61825905  0.00000000  0.25047598  1.0
  U  U2  1  0.61825905  0.61825905  0.74952402  1.0
  U  U3  1  1.00000000  0.38174095  0.74952402  1.0
  U  U4  1  0.00000000  0.61825905  0.25047598  1.0
  U  U5  1  0.38174095  0.38174095  0.25047598  1.0
  U  U6  1  0.38174095  1.00000000  0.74952402  1.0
  Ti  Ti7  1  0.00000000  0.00000000  0.50000000  1.0
  P  P8  1  0.25635946  1.00000000  0.25137255  1.0
  P  P9  1  0.25635946  0.25635946  0.74862745  1.0
  P  P10  1  0.00000000  0.74364054  0.74862745  1.0
  P  P11  1  1.00000000  0.25635946  0.25137255  1.0
  P  P12  1  0.74364054  0.74364054  0.25137255  1.0
  P  P13  1  0.74364054  0.00000000  0.74862745  1.0
  P  P14  1  0.33333300  0.66666700  0.00000000  1.0
  P  P15  1  0.66666700  0.33333300  0.50000000  1.0
  P  P16  1  0.66666700  0.33333300  0.00000000  1.0
  P  P17  1  0.33333300  0.66666700  0.50000000  1.0

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