NaNdS2

弹性数据 ELA

MP-ID: mp-999470 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

NaNdS2

MP-ID

mp-999470

Elements

Sites

Density

3.9466

g/cm³

Volume

97.35

Å³

Cell a

4.1220

Cell b

4.1220

Cell c

7.0307

α Angle

72.95

β Angle

72.95

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	6.6156	100.0	(0,0,1)
25.35	3.5134	39.8	(1,0,0)
25.35	3.5134	19.9	(1,1,1)
26.54	3.3590	12.9	(0,1,1)
26.54	3.3590	25.7	(1,1,0)
26.95	3.3078	12.6	(0,0,2)
30.86	2.8977	97.4	(1,0,-1)
30.86	2.8977	48.7	(1,1,2)
33.77	2.6543	25.0	(1,0,2)
40.64	2.2202	14.6	(1,0,-2)
40.64	2.2202	7.3	(1,1,3)
40.92	2.2052	4.3	(0,0,3)
43.93	2.0610	17.8	(1,-1,0)
43.93	2.0610	17.8	(1,2,1)
43.93	2.0610	17.8	(2,1,1)
44.47	2.0372	50.6	(1,0,3)
46.13	1.9677	4.6	(1,-1,1)
46.13	1.9677	13.7	(1,-1,-1)
46.13	1.9677	9.1	(2,1,0)
51.40	1.7777	3.0	(0,2,1)
51.40	1.7777	3.0	(2,0,1)
51.40	1.7777	3.0	(2,2,1)
52.06	1.7567	2.3	(0,2,0)
52.06	1.7567	2.3	(2,0,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.06990

eV/atom

Energy/atom

-14.33246

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.3325

eV/atom

Volume/atom

24.34

Å³

c/a Ratio

1.7057

Electronic Properties

Metallic

Non-metal

Band Gap

2.192

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

41.505

GPa

G_VRH

24.811

GPa

Young's Modulus E

62.066

GPa

Poisson Ratio ν

0.251

Pugh Ratio K/G

1.673

Vickers Hardness Est.

4.169

GPa

Ductility

Ductile

Anisotropy

0.514

Lame λ

24.964

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

0.5140

Homogeneous Poisson ν

0.2510

Debye Temperature

285.9

Sound Velocity

2,783.9

m/s

Homogeneity

0.2510

Related Tasks

Related computation task IDs (6)

aaacitkx aaaehldz aaaeunlf aaafanhy aaafbwjx aaagbmkv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999470

Reference Citation

The crystal structure and related material properties of NaNdS2 were obtained from the Materials Project database (MP-ID: mp-999470, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_NaNdS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12198833
_cell_length_b   4.12198880
_cell_length_c   7.03066971
_cell_angle_alpha   72.95376798
_cell_angle_beta   72.95376328
_cell_angle_gamma   60.00001261
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaNdS2
_chemical_formula_sum   'Na1 Nd1 S2'
_cell_volume   97.34558649
_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
  Nd  Nd1  1  -0.00000000  0.00000000  -0.00000000  1.0
  S  S2  1  0.74536995  0.74536995  0.76388714  1.0
  S  S3  1  0.25463005  0.25463005  0.23611286  1.0

Get direct link