NaDyS2

弹性数据 ELA

MP-ID: mp-999490 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

NaDyS2

MP-ID

mp-999490

Elements

Sites

Density

4.6128

g/cm³

Volume

89.86

Å³

Cell a

3.9671

Cell b

3.9671

Cell c

6.9796

α Angle

73.49

β Angle

73.49

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
13.43	6.5931	84.8	(0,0,1)
26.33	3.3849	44.6	(1,0,0)
27.05	3.2965	11.1	(0,0,2)
27.48	3.2454	30.9	(1,1,0)
31.71	2.8214	100.0	(1,0,-1)
34.58	2.5939	18.4	(1,0,2)
41.07	2.1977	3.2	(0,0,3)
41.37	2.1823	18.6	(1,0,-2)
45.18	2.0068	35.4	(1,0,3)
45.74	1.9836	35.2	(1,-1,0)
47.89	1.8995	21.2	(1,-1,1)
53.45	1.7141	6.0	(1,0,-3)
53.55	1.7114	2.2	(2,0,1)
53.55	1.7114	4.4	(0,2,1)
53.95	1.6996	3.7	(1,-1,2)
53.95	1.6996	7.4	(2,1,-1)
54.19	1.6925	5.3	(2,0,0)
55.77	1.6483	6.0	(0,0,4)
56.73	1.6227	6.0	(2,0,2)
56.73	1.6227	12.1	(2,2,0)
57.88	1.5931	2.6	(1,0,4)
57.88	1.5931	5.3	(0,1,4)
58.59	1.5757	4.3	(2,0,-1)
63.14	1.4725	1.9	(1,-1,3)

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Energy Properties

Formation Energy/atom

-2.13455

eV/atom

Energy/atom

-15.03806

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.0381

eV/atom

Volume/atom

22.46

Å³

c/a Ratio

1.7594

Electronic Properties

Metallic

Non-metal

Band Gap

2.284

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

45.768

GPa

G_VRH

27.774

GPa

Young's Modulus E

69.303

GPa

Poisson Ratio ν

0.248

Pugh Ratio K/G

1.648

Vickers Hardness Est.

4.794

GPa

Ductility

Ductile

Anisotropy

0.522

Lame λ

27.252

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

0.5220

Homogeneous Poisson ν

0.2480

Debye Temperature

408.0

Sound Velocity

2,723.4

m/s

Homogeneity

0.2480

Related Tasks

Related computation task IDs (6)

aaaciqxu aaaehjzd aaaeuoql aaafarsn aaafdiuc aaagbmnl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999490

Reference Citation

The crystal structure and related material properties of NaDyS2 were obtained from the Materials Project database (MP-ID: mp-999490, 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_NaDyS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96709349
_cell_length_b   3.96709340
_cell_length_c   6.97957028
_cell_angle_alpha   73.48936923
_cell_angle_beta   73.48936411
_cell_angle_gamma   60.00000077
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaDyS2
_chemical_formula_sum   'Na1 Dy1 S2'
_cell_volume   89.85921187
_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
  Dy  Dy1  1  -0.00000000  0.00000000  -0.00000000  1.0
  S  S2  1  0.74295813  0.74295813  0.77112461  1.0
  S  S3  1  0.25704187  0.25704187  0.22887539  1.0

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