Li(TiSe2)3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-8132 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Li(TiSe2)3

MP-ID

mp-8132

Elements

Sites

Density

4.1622

g/cm³

Volume

249.07

Å³

Cell a

3.5978

Cell b

3.5978

Cell c

22.2187

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

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
3.98	22.2187	35.5	(0,0,0,1)
7.96	11.1094	23.7	(0,0,0,2)
11.95	7.4063	100.0	(0,0,0,3)
19.98	4.4438	1.8	(0,0,0,5)
24.03	3.7031	10.4	(0,0,0,6)
28.11	3.1741	2.2	(0,0,0,7)
28.65	3.1158	2.9	(1,0,-1,0)
28.65	3.1158	1.5	(0,1,-1,0)
29.78	3.0000	2.8	(1,0,-1,2)
31.14	2.8720	85.4	(1,0,-1,3)
31.14	2.8720	42.7	(0,1,-1,3)
32.23	2.7773	6.9	(0,0,0,8)
32.96	2.7175	6.1	(1,0,-1,4)
32.96	2.7175	3.1	(0,1,-1,4)
35.18	2.5512	22.4	(1,0,-1,5)
36.39	2.4688	1.2	(0,0,0,9)
37.73	2.3841	56.5	(1,0,-1,6)
40.57	2.2235	7.1	(1,0,-1,7)
43.66	2.0732	16.0	(1,0,-1,8)
43.66	2.0732	8.0	(0,1,-1,8)
46.96	1.9350	15.2	(1,0,-1,9)
50.45	1.8090	2.6	(1,0,-1,10)
50.45	1.8090	1.3	(0,1,-1,10)
50.75	1.7989	13.9	(2,-1,-1,0)

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Energy Properties

Formation Energy/atom

-1.44130

eV/atom

Energy/atom

-6.09839

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.0398

eV/atom

Volume/atom

24.91

Å³

c/a Ratio

6.1757

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9888

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.003970

μB/Å³

Elastic Properties

K_VRH

23.112

GPa

G_VRH

17.774

GPa

Young's Modulus E

42.442

GPa

Poisson Ratio ν

0.194

Pugh Ratio K/G

1.300

Vickers Hardness Est.

4.920

GPa

Ductility

Ductile

Anisotropy

6.523

Lame λ

11.263

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8979

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4655

J/mol·K

Ω Parameter

5.7489

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.741%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5839

smaller = more stable mixing

VEC

3.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.200

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8173

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.592

Family

Se-rich Multi-Component

Matrix Element

Se · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

6.5230

Homogeneous Poisson ν

0.1940

Debye Temperature

373.3

Sound Velocity

2,279.9

m/s

Homogeneity

0.1940

Related Tasks

Related computation task IDs (3)

aaacfoso aaadsuwn aaaemucn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8132

Reference Citation

The crystal structure and related material properties of Li(TiSe2)3 were obtained from the Materials Project database (MP-ID: mp-8132, 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_Li(TiSe2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.59777536
_cell_length_b   3.59777482
_cell_length_c   22.21873628
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000493
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li(TiSe2)3
_chemical_formula_sum   'Li1 Ti3 Se6'
_cell_volume   249.06803011
_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  0.50000000  1.0
  Ti  Ti1  1  0.00000000  -0.00000000  -0.00000000  1.0
  Ti  Ti2  1  -0.00000000  -0.00000000  0.35257920  1.0
  Ti  Ti3  1  0.00000000  0.00000000  0.64742080  1.0
  Se  Se4  1  0.33333300  0.66666700  0.42404700  1.0
  Se  Se5  1  0.66666700  0.33333300  0.57595300  1.0
  Se  Se6  1  0.33333300  0.66666700  0.71334935  1.0
  Se  Se7  1  0.66666700  0.33333300  0.28665065  1.0
  Se  Se8  1  0.33333300  0.66666700  0.06792885  1.0
  Se  Se9  1  0.66666700  0.33333300  0.93207115  1.0

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