Na3SbS4

弹性数据 ELA

MP-ID: mp-10167 · Space group: I-43m (#217)

Materials Project API

Basic Information

Formula

Na3SbS4

MP-ID

mp-10167

Elements

Sites

Density

2.8777

g/cm³

Volume

184.07

Å³

Cell a

6.2068

Cell b

6.2068

Cell c

6.2068

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

I-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.6802

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
17.50	5.0678	100.0	(1,0,-1)
24.85	3.5835	4.8	(1,1,-1)
24.85	3.5835	9.6	(1,-1,1)
30.55	2.9259	25.1	(1,1,-2)
30.55	2.9259	25.1	(2,-1,-1)
35.43	2.5339	87.5	(2,0,-2)
39.77	2.2664	1.7	(2,1,-2)
39.77	2.2664	3.4	(2,-1,-2)
43.75	2.0689	10.7	(3,-1,-1)
47.47	1.9155	9.5	(2,1,-3)
47.47	1.9155	28.5	(2,1,0)
50.97	1.7918	2.9	(2,2,-2)
50.97	1.7918	5.7	(2,-2,2)
54.31	1.6893	12.3	(2,2,-3)
54.31	1.6893	17.4	(3,0,0)
57.51	1.6026	7.2	(3,1,-3)
57.51	1.6026	14.3	(3,-1,-3)
63.60	1.4630	1.5	(2,2,-4)
63.60	1.4630	9.0	(4,0,-2)
63.60	1.4630	7.5	(4,-2,-2)
66.53	1.4056	4.5	(3,2,-3)
66.53	1.4056	12.3	(3,1,0)
72.19	1.3085	1.1	(3,2,-4)
72.19	1.3085	2.2	(4,-3,1)

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Energy Properties

Formation Energy/atom

-0.92306

eV/atom

Energy/atom

-9.48994

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.4899

eV/atom

Volume/atom

23.01

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

1.926

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

21.399

GPa

G_VRH

4.399

GPa

Young's Modulus E

12.351

GPa

Poisson Ratio ν

0.404

Pugh Ratio K/G

4.865

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

7.604

Lame λ

18.466

GPa

Feature Analysis

Composition Overview

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Elasticity Features

ELA

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

7.6040

Homogeneous Poisson ν

0.4040

Debye Temperature

146.5

Sound Velocity

1,400.3

m/s

Homogeneity

0.4040

Related Tasks

Related computation task IDs (5)

aaabncwo aaadszql aaaekmrl aaaentky aaafskgy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10167

Reference Citation

The crystal structure and related material properties of Na3SbS4 were obtained from the Materials Project database (MP-ID: mp-10167, 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_Na3SbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.20680090
_cell_length_b   6.20680099
_cell_length_c   6.20680118
_cell_angle_alpha   109.47122785
_cell_angle_beta   109.47122813
_cell_angle_gamma   109.47120815
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3SbS4
_chemical_formula_sum   'Na3 Sb1 S4'
_cell_volume   184.06938723
_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  0.00000000  1.0
  Na  Na1  1  0.00000000  0.50000000  0.50000000  1.0
  Na  Na2  1  0.50000000  0.00000000  0.50000000  1.0
  Sb  Sb3  1  0.00000000  0.00000000  0.00000000  1.0
  S  S4  1  0.00000000  0.00000000  0.62188529  1.0
  S  S5  1  0.37811471  0.37811471  0.37811471  1.0
  S  S6  1  0.62188529  -0.00000000  0.00000000  1.0
  S  S7  1  -0.00000000  0.62188529  0.00000000  1.0

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