NaScS2

弹性数据 ELA

MP-ID: mp-999460 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

NaScS2

MP-ID

mp-999460

Elements

Sites

Density

2.7348

g/cm³

Volume

80.20

Å³

Cell a

3.7589

Cell b

3.7589

Cell c

6.9039

α Angle

74.20

β Angle

74.20

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
13.51	6.5540	33.1	(0,0,1)
27.78	3.2116	1.2	(1,1,1)
27.78	3.2116	2.3	(1,0,0)
33.00	2.7141	50.0	(1,1,2)
33.00	2.7141	100.0	(1,0,-1)
42.51	2.1266	3.1	(1,1,3)
42.51	2.1266	6.3	(1,0,-2)
46.29	1.9615	47.6	(1,0,3)
48.43	1.8794	31.4	(2,1,1)
48.43	1.8794	15.7	(1,-1,0)
50.52	1.8066	2.4	(2,1,0)
50.52	1.8066	1.6	(1,-1,1)
56.13	1.6385	7.1	(0,0,4)
58.95	1.5668	5.4	(1,0,4)
59.86	1.5451	7.6	(2,2,0)
59.86	1.5451	15.2	(2,0,2)
66.38	1.4083	1.5	(2,0,3)
69.23	1.3570	4.3	(2,2,4)
69.23	1.3570	4.3	(0,2,-2)
69.23	1.3570	4.3	(2,0,-2)
72.05	1.3108	1.4	(0,0,5)
77.25	1.2351	10.3	(2,1,5)
77.25	1.2351	5.2	(2,1,-3)
80.47	1.1936	6.1	(3,2,3)

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Energy Properties

Formation Energy/atom

-2.00245

eV/atom

Energy/atom

-9.76013

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.7601

eV/atom

Volume/atom

20.05

Å³

c/a Ratio

1.8367

Electronic Properties

Metallic

Non-metal

Band Gap

1.681

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

51.116

GPa

G_VRH

31.329

GPa

Young's Modulus E

78.043

GPa

Poisson Ratio ν

0.246

Pugh Ratio K/G

1.632

Vickers Hardness Est.

5.461

GPa

Ductility

Ductile

Anisotropy

0.500

Lame λ

30.230

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

0.5000

Homogeneous Poisson ν

0.2460

Debye Temperature

411.5

Sound Velocity

3,755.6

m/s

Homogeneity

0.2460

Related Tasks

Related computation task IDs (7)

aaaciqne aaadjuqz aaaegztk aaaenahx aaaeydmr aaafjhzu aaagbmpz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999460

Reference Citation

The crystal structure and related material properties of NaScS2 were obtained from the Materials Project database (MP-ID: mp-999460, 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_NaScS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.75888648
_cell_length_b   3.75888679
_cell_length_c   6.90391368
_cell_angle_alpha   74.20306546
_cell_angle_beta   74.20306230
_cell_angle_gamma   59.99998838
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaScS2
_chemical_formula_sum   'Na1 Sc1 S2'
_cell_volume   80.19591520
_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
  Na  Na0  1  0.50000000  0.50000000  0.50000000  1.0
  Sc  Sc1  1  -0.00000000  -0.00000000  0.00000000  1.0
  S  S2  1  0.73954317  0.73954317  0.78137050  1.0
  S  S3  1  0.26045683  0.26045683  0.21862950  1.0

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