LiV7S12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296411 · Space group: P312 (#149)

Materials Project API

Basic Information

Formula

LiV7S12

MP-ID

mp-3296411

Elements

Sites

Density

3.7374

g/cm³

Volume

332.47

Å³

Cell a

5.5535

Cell b

5.5535

Cell c

12.4478

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P312

Point Group

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
7.10	12.4478	33.7	(0,0,0,1)
14.23	6.2239	90.7	(0,0,0,2)
18.45	4.8095	1.4	(1,-1,0,0)
18.45	4.8095	2.8	(1,0,-1,0)
19.79	4.4863	8.5	(1,0,-1,1)
23.37	3.8056	4.6	(1,0,-1,2)
28.41	3.1417	3.7	(1,0,-1,3)
32.24	2.7768	7.1	(2,-1,-1,0)
32.24	2.7768	3.5	(1,1,-2,0)
33.05	2.7101	53.8	(2,-1,-1,1)
34.32	2.6127	1.7	(1,0,-1,4)
35.40	2.5358	22.0	(2,-1,-1,2)
35.40	2.5358	11.0	(1,1,-2,2)
39.03	2.3077	13.2	(2,-1,-1,3)
39.03	2.3077	6.6	(1,1,-2,3)
43.69	2.0719	100.0	(2,-1,-1,4)
49.15	1.8536	25.9	(2,-1,-1,5)
55.27	1.6620	12.6	(2,-1,-1,6)
57.49	1.6032	13.1	(3,-3,0,0)
57.49	1.6032	26.1	(3,0,-3,0)
59.40	1.5560	8.7	(0,0,0,8)
59.55	1.5525	3.3	(3,-3,0,2)
59.55	1.5525	3.3	(3,0,-3,2)
59.55	1.5525	3.3	(0,3,-3,2)

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Energy Properties

Formation Energy/atom

-1.16332

eV/atom

Energy/atom

-11.03443

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.0344

eV/atom

Volume/atom

16.62

Å³

c/a Ratio

2.2414

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.4574

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.010400

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 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

0.8237

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8484

J/mol·K

Ω Parameter

0.1829

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.375%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5232

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.182

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7498

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.616

Family

S-rich Multi-Component

Matrix Element

S · 0.600

Related Tasks

Related computation task IDs (1)

aaahfojb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296411

Reference Citation

The crystal structure and related material properties of LiV7S12 were obtained from the Materials Project database (MP-ID: mp-3296411, 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_LiV7S12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55350859
_cell_length_b   5.55350844
_cell_length_c   12.44778266
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001291
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiV7S12
_chemical_formula_sum   'Li1 V7 S12'
_cell_volume   332.47382180
_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  0.66666700  0.33333300  0.75000000  1.0
  V  V1  1  0.33333300  0.66666700  0.49118403  1.0
  V  V2  1  0.66666700  0.33333300  0.01060748  1.0
  V  V3  1  0.66666700  0.33333300  0.48939252  1.0
  V  V4  1  0.33333300  0.66666700  0.00881597  1.0
  V  V5  1  0.00000000  0.00000000  0.49015429  1.0
  V  V6  1  0.00000000  0.00000000  0.00984571  1.0
  V  V7  1  0.33333300  0.66666700  0.25000000  1.0
  S  S8  1  0.66626198  0.66690779  0.37330907  1.0
  S  S9  1  0.33309221  0.99935519  0.37330907  1.0
  S  S10  1  0.00064481  0.33373802  0.37330907  1.0
  S  S11  1  0.00000508  0.66738777  0.89220684  1.0
  S  S12  1  0.33261223  0.99999492  0.60779316  1.0
  S  S13  1  0.33261223  0.33261631  0.89220684  1.0
  S  S14  1  0.66738369  0.99999492  0.89220684  1.0
  S  S15  1  0.33309221  0.33373802  0.12669093  1.0
  S  S16  1  0.66626198  0.99935519  0.12669093  1.0
  S  S17  1  0.66738369  0.66738777  0.60779316  1.0
  S  S18  1  0.00000508  0.33261631  0.60779316  1.0
  S  S19  1  0.00064481  0.66690779  0.12669093  1.0

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