Na2ZnS2

弹性数据 ELA

MP-ID: mp-1024067 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Na2ZnS2

MP-ID

mp-1024067

Elements

Sites

Density

2.7771

g/cm³

Volume

419.80

Å³

Cell a

7.0288

Cell b

6.8101

Cell c

8.7912

α Angle

86.03

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

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
10.09	8.7701	100.0	(0,0,1)
16.16	5.4847	16.2	(1,0,1)
18.16	4.8849	28.5	(1,1,0)
20.37	4.3608	98.9	(1,1,1)
21.26	4.1801	8.3	(1,1,-1)
23.92	3.7204	18.7	(1,0,2)
25.34	3.5144	3.4	(2,0,0)
26.23	3.3969	9.7	(0,2,0)
27.34	3.2622	4.9	(2,0,1)
28.01	3.1854	3.2	(1,1,-2)
28.60	3.1215	1.1	(2,1,0)
28.83	3.0963	28.2	(0,2,-1)
30.08	2.9707	5.6	(2,1,1)
30.35	2.9455	7.9	(1,2,1)
30.58	2.9234	15.0	(0,0,3)
30.71	2.9117	42.8	(2,1,-1)
32.20	2.7801	14.7	(0,2,2)
32.65	2.7423	1.8	(2,0,2)
33.19	2.6992	27.4	(1,0,3)
34.50	2.5998	8.8	(0,2,-2)
34.70	2.5853	21.0	(1,2,2)
34.74	2.5821	30.0	(2,1,2)
35.84	2.5056	9.5	(2,1,-2)
36.60	2.4553	6.5	(1,1,-3)

Get direct link

Energy Properties

Formation Energy/atom

-1.16844

eV/atom

Energy/atom

-7.58985

eV/atom

Energy above Hull

0.0028

eV/atom

Uncorrected Energy

-7.5899

eV/atom

Volume/atom

20.99

Å³

c/a Ratio

1.2507

Electronic Properties

Metallic

Non-metal

Band Gap

2.326

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

30.666

GPa

G_VRH

14.149

GPa

Young's Modulus E

36.789

GPa

Poisson Ratio ν

0.300

Pugh Ratio K/G

2.167

Vickers Hardness Est.

0.812

GPa

Ductility

Brittle

Anisotropy

0.744

Lame λ

21.233

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Na · 0.400

Element Family

Alkali-AlkEarth

Solute Fraction

0.600

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.7440

Homogeneous Poisson ν

0.3000

Debye Temperature

272.1

Sound Velocity

2,521.2

m/s

Homogeneity

0.3000

Related Tasks

Related computation task IDs (3)

aaadjsla aaadrukv aaagazbi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1024067

Reference Citation

The crystal structure and related material properties of Na2ZnS2 were obtained from the Materials Project database (MP-ID: mp-1024067, 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_Na2ZnS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.02876498
_cell_length_b   6.81013936
_cell_length_c   8.79115133
_cell_angle_alpha   86.03343569
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na2ZnS2
_chemical_formula_sum   'Na8 Zn4 S8'
_cell_volume   419.79688822
_cell_formula_units_Z   4
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  0.17170273  0.95187709  0.67610225  1.0
  Na  Na1  1  0.67170273  0.54812291  0.32389775  1.0
  Na  Na2  1  0.82829727  0.04812291  0.32389775  1.0
  Na  Na3  1  0.32829727  0.45187709  0.67610225  1.0
  Na  Na4  1  0.26263037  0.98804963  0.05152950  1.0
  Na  Na5  1  0.76263037  0.51195037  0.94847050  1.0
  Na  Na6  1  0.73736963  0.01195037  0.94847050  1.0
  Na  Na7  1  0.23736963  0.48804963  0.05152950  1.0
  Zn  Zn8  1  0.09475823  0.65386555  0.37146726  1.0
  Zn  Zn9  1  0.59475823  0.84613445  0.62853274  1.0
  Zn  Zn10  1  0.90524177  0.34613445  0.62853274  1.0
  Zn  Zn11  1  0.40524177  0.15386555  0.37146726  1.0
  S  S12  1  0.61133927  0.19675410  0.58803475  1.0
  S  S13  1  0.11133927  0.30324590  0.41196525  1.0
  S  S14  1  0.38866073  0.80324590  0.41196525  1.0
  S  S15  1  0.88866073  0.69675410  0.58803475  1.0
  S  S16  1  0.54360587  0.25240642  0.14539111  1.0
  S  S17  1  0.04360587  0.24759358  0.85460889  1.0
  S  S18  1  0.45639413  0.74759358  0.85460889  1.0
  S  S19  1  0.95639413  0.75240642  0.14539111  1.0

Get direct link