LiScS2

弹性数据 ELA

MP-ID: mp-1001786 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

LiScS2

MP-ID

mp-1001786

Elements

Sites

Density

2.6999

g/cm³

Volume

71.36

Å³

Cell a

3.6909

Cell b

3.6909

Cell c

6.4133

α Angle

73.28

β Angle

73.28

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
14.64	6.0489	61.8	(0,0,1)
28.35	3.1479	9.5	(0,1,0)
28.35	3.1479	9.5	(1,1,1)
28.35	3.1479	9.5	(1,0,0)
29.53	3.0244	1.6	(0,0,2)
29.63	3.0148	1.6	(0,1,1)
29.63	3.0148	3.3	(1,1,0)
34.32	2.6130	50.0	(0,1,-1)
34.32	2.6130	100.0	(1,1,2)
37.49	2.3987	3.3	(0,1,2)
37.49	2.3987	6.6	(1,1,-1)
44.96	2.0163	1.4	(0,0,3)
45.03	2.0134	3.7	(0,1,-2)
45.03	2.0134	7.3	(1,0,-2)
49.26	1.8499	31.9	(0,1,3)
49.26	1.8499	15.9	(1,0,3)
49.38	1.8454	16.0	(1,2,1)
49.38	1.8454	16.0	(1,-1,0)
49.38	1.8454	16.0	(2,1,1)
51.79	1.7651	1.9	(1,2,0)
51.79	1.7651	5.7	(1,2,2)
51.79	1.7651	3.8	(2,1,0)
57.92	1.5920	1.0	(0,2,1)
57.92	1.5920	1.0	(2,2,1)

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Energy Properties

Formation Energy/atom

-2.02078

eV/atom

Energy/atom

-6.14982

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.4758

eV/atom

Volume/atom

17.84

Å³

c/a Ratio

1.7376

Electronic Properties

Metallic

Non-metal

Band Gap

1.484

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

55.650

GPa

G_VRH

32.783

GPa

Young's Modulus E

82.207

GPa

Poisson Ratio ν

0.254

Pugh Ratio K/G

1.698

Vickers Hardness Est.

5.295

GPa

Ductility

Ductile

Anisotropy

0.620

Lame λ

33.795

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.6200

Homogeneous Poisson ν

0.2540

Debye Temperature

440.9

Sound Velocity

3,870.3

m/s

Homogeneity

0.2540

Related Tasks

Related computation task IDs (7)

aaacipya aaadjrjg aaaehgdq aaaeukpy aaaexqeg aaafbykw aaagbmro

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1001786

Reference Citation

The crystal structure and related material properties of LiScS2 were obtained from the Materials Project database (MP-ID: mp-1001786, 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_LiScS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69088344
_cell_length_b   3.69088517
_cell_length_c   6.41325906
_cell_angle_alpha   73.27645525
_cell_angle_beta   73.27645755
_cell_angle_gamma   60.00000299
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiScS2
_chemical_formula_sum   'Li1 Sc1 S2'
_cell_volume   71.36198036
_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
  Sc  Sc1  1  0.50000000  0.50000000  0.50000000  1.0
  S  S2  1  0.75277692  0.75277692  0.74166925  1.0
  S  S3  1  0.24722308  0.24722308  0.25833075  1.0

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