NaSmS2

弹性数据 ELA

MP-ID: mp-999455 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

NaSmS2

MP-ID

mp-999455

Elements

Sites

Density

4.1719

g/cm³

Volume

94.52

Å³

Cell a

4.0606

Cell b

4.0606

Cell c

7.0224

α Angle

73.19

β Angle

73.19

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
13.38	6.6195	100.0	(0,0,1)
25.73	3.4627	37.8	(1,0,0)
25.73	3.4627	18.9	(1,1,1)
26.90	3.3148	37.6	(1,1,0)
26.94	3.3097	12.8	(0,0,2)
31.17	2.8696	89.9	(1,0,-1)
31.17	2.8696	44.9	(1,1,2)
34.05	2.6329	23.7	(1,0,2)
40.87	2.2080	21.9	(1,0,-2)
40.90	2.2065	4.2	(0,0,3)
44.63	2.0303	16.1	(1,-1,0)
44.63	2.0303	32.2	(2,1,1)
44.69	2.0280	31.5	(0,1,3)
44.69	2.0280	15.7	(1,0,3)
46.80	1.9411	8.8	(1,-1,1)
46.80	1.9411	17.5	(2,1,0)
52.23	1.7515	5.6	(2,0,1)
52.23	1.7515	2.8	(2,2,1)
52.88	1.7314	4.4	(2,0,0)
52.88	1.7314	2.2	(2,2,2)
52.91	1.7306	4.5	(1,-1,2)
52.91	1.7306	9.0	(2,1,-1)
52.95	1.7292	4.6	(1,0,-3)
52.95	1.7292	2.3	(1,1,4)

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Energy Properties

Formation Energy/atom

-2.05693

eV/atom

Energy/atom

-5.64070

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.4355

eV/atom

Volume/atom

23.63

Å³

c/a Ratio

1.7294

Electronic Properties

Metallic

Non-metal

Band Gap

2.230

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

43.099

GPa

G_VRH

25.836

GPa

Young's Modulus E

64.600

GPa

Poisson Ratio ν

0.250

Pugh Ratio K/G

1.668

Vickers Hardness Est.

4.365

GPa

Ductility

Ductile

Anisotropy

0.512

Lame λ

25.875

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

0.5120

Homogeneous Poisson ν

0.2500

Debye Temperature

400.3

Sound Velocity

2,762.8

m/s

Homogeneity

0.2500

Related Tasks

Related computation task IDs (5)

aaacirig aaaehcnl aaaenfou aaafagby aaafdiwe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999455

Reference Citation

The crystal structure and related material properties of NaSmS2 were obtained from the Materials Project database (MP-ID: mp-999455, 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_NaSmS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06061519
_cell_length_b   4.06061497
_cell_length_c   7.02237350
_cell_angle_alpha   73.19473509
_cell_angle_beta   73.19473828
_cell_angle_gamma   60.00001032
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaSmS2
_chemical_formula_sum   'Na1 Sm1 S2'
_cell_volume   94.52317331
_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
  Sm  Sm1  1  -0.00000000  0.00000000  -0.00000000  1.0
  S  S2  1  0.74459443  0.74459443  0.76621370  1.0
  S  S3  1  0.25540557  0.25540557  0.23378630  1.0

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